Query Query
1. Query
Results
Date
9 substances in Reaxys
2017-12-10 12h:06m:47s (EST)
H 2N
Search as: As drawn
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Reaxys ID 2691961 View in Reaxys
1/9 CAS Registry Number: 2201-24-3 Chemical Name: 1-phenylcyclohexylamine; 1-(1-phenylcyclohexyl)amine; 1-phenylcyclohexan-1-amine; 1-phenylcyclohexanamine; PCA; 1-phenyl-cyclohexylamine; 1-Amino-1-phenylcyclohexan Linear Structure Formula: C6H10(C6H5)NH2 Molecular Formula: C12H17N Molecular Weight: 175.274 Type of Substance: isocyclic InChI Key: RGZGRPPQZUQUCR-UHFFFAOYSA-N Note:
H 2N
Substance Label (17) Label References 6e
Udumula, Venkatareddy; Nazari, S. Hadi; Burt, Scott R.; Alfindee, Madher N.; Michaelis, David J.; ACS Catalysis; vol. 6; nb. 7; (2016); p. 4423 - 4427, View in Reaxys
1g
Weinstein, Adam B.; Ellman, Jonathan A.; Organic Letters; vol. 18; nb. 13; (2016); p. 3294 - 3297, View in Reaxys
21
Miyoshi, Tetsuya; Matsuya, Syota; Tsugawa, Mikako; Sato, Shohei; Ueda, Masafumi; Miyata, Okiko; Organic Letters; vol. 15; nb. 13; (2013); p. 3374 - 3377, View in Reaxys
11
Sauer, Christoph; Peters, Frank T.; Staack, Roland F.; Fritschi, Giselher; Maurer, Hans H.; Journal of Mass Spectrometry; vol. 43; nb. 3; (2008); p. 305 - 316, View in Reaxys
15
Sauer, Christoph; Peters, Frank T.; Staack, Roland F.; Fritschi, Giselher; Maurer, Hans H.; Journal of Mass Spectrometry; vol. 41; nb. 8; (2006); p. 1014 - 1029, View in Reaxys
28
Patent; ELI LILLY AND COMPANY; WO2006/49952; (2006); (A1) English, View in Reaxys
1 free base
Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys
1
Bailey; Legault; Journal - Association of Official Analytical Chemists; vol. 62; nb. 5; (1979); p. 1124 - 1137, View in Reaxys; Kalir; Teomy; Amir; Fuchs; Lee; Holsztynska; Rocki; Domino; Journal of Medicinal Chemistry; vol. 27; nb. 10; (1984); p. 1267 - 1271, View in Reaxys
14
Richey, Herman G.; Cabre, Socorro; Journal of Organic Chemistry; vol. 48; nb. 21; (1983); p. 3822 - 3825, View in Reaxys
1e
Brine; Williams; Boldt; Carroll; Journal of Heterocyclic Chemistry; vol. 16; nb. 7; (1979); p. 1425 - 1429, View in Reaxys
I
Kalir et al.; European Journal of Medicinal Chemistry; vol. 13; (1978); p. 17,18, View in Reaxys
4b
Balderman,D.; Kalir,A.; Synthesis; (1978); p. 24 - 26, View in Reaxys
3d (n=6)
Bonnekessel,J.; Ruechardt,C.; Chemische Berichte; vol. 106; (1973); p. 2890 - 2903, View in Reaxys
VII A
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys
(IV; R'=NH2)
Carissimi; D'Ambrosio; Grumelli; Milla; Ravenna; Il Farmaco; edizione scientifica; vol. 21; nb. 2; (1966); p. 155 - 171, View in Reaxys
XXIV (R,R=<CH2>5)
Christol,H. et al.; Bulletin de la Societe Chimique de France; (1961); p. 2319 - 2324, View in Reaxys
II
Patent; Tanabe Seiyaku Co.Ltd.; JP652662; (1959); Chem.Abstr.; vol. 58; nb. 13842; (1963), View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.725
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
1
TPSA
26.02
Lipinski Number
4
Veber Number
2
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Derivative (10) Comment (Derivative)
Derivative
References
IEM 1921
Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys; Park, Kwanghee Koh; Oh, Chang Hun; Sim, Woo-Jeon; Journal of Organic Chemistry; vol. 60; nb. 19; (1995); p. 6202 - 6204, View in Reaxys
HCl: F: 246-250grad; IR sp.; UV
Bailey; Legault; Journal - Association of Official Analytical Chemists; vol. 62; nb. 5; (1979); p. 1124 - 1137, View in Reaxys
Hydrochlorid: F: 248-250grad (Tab.3); 13CNMR (Tab.1)
Brine; Williams; Boldt; Carroll; Journal of Heterocyclic Chemistry; vol. 16; nb. 7; (1979); p. 1425 - 1429, View in Reaxys
HCl: F: 243-245grad (unkorr.)
Kalir et al.; European Journal of Medicinal Chemistry; vol. 13; (1978); p. 17,18, View in Reaxys
Salz der 2-<4>Biphenylyl-buttersaeure C12H17N*C16H1 6O2: aus entspr. Amin u. Saeure (aequimolare Mengen), Aceton <Δ>; mp: 200-202grad
Cantarelli; Carissimi; Cattaneo; D'Ambrosio; Grumelli; Milla; Ravenna; Il Farmaco; edizione scientifica; vol. 24; nb. 1; (1969); p. 140 - 158, View in Reaxys
Acetat-Salz: mp: 144-145grad
MADDOX; GODEFROI; PARCELL; Journal of medicinal chemistry; vol. 8; (1965); p. 230 - 235, View in Reaxys
Acetat (Salz). mp: 144-145grad<unkorr.>
MADDOX; GODEFROI; PARCELL; Journal of medicinal chemistry; vol. 8; (1965); p. 230 - 235, View in Reaxys
Hydrochlorid C12H17N*HCl: mp: 247-248grad; UV-Abs.
MADDOX; GODEFROI; PARCELL; Journal of medicinal chemistry; vol. 8; (1965); p. 230 - 235, View in Reaxys
Hydrochlorid C12H17N*HCl. mp: 247-248grad<unkorr.>; UV-Abs.
MADDOX; GODEFROI; PARCELL; Journal of medicinal chemistry; vol. 8; (1965); p. 230 - 235, View in Reaxys
HCl-Salz, F: 238-239grad
Patent; Tanabe Seiyaku Co.Ltd.; JP652662; (1959); Chem.Abstr.; vol. 58; nb. 13842; (1963), View in Reaxys
Melting Point (1) 1 of 1
Patent; Merck Sharp and Dohme Limited; US5627211; (1997); (A1) English, View in Reaxys
Boiling Point (9) Boiling Point [°C]
Pressure (Boiling Point) [Torr]
References
115 - 120
5
Balderman, David; Kalir, Asher; ; vol. 60; (1981); p. 104, View in Reaxys
115 - 120
5
Balderman,D.; Kalir,A.; Synthesis; (1978); p. 24 - 26, View in Reaxys
87 - 89
0.1
Bonnekessel,J.; Ruechardt,C.; Chemische Berichte; vol. 106; (1973); p. 2890 - 2903, View in Reaxys
84 - 86
1
Palmere,R.M.; Conley,R.T.; Journal of Organic Chemistry; vol. 35; (1970); p. 2703 2707, View in Reaxys
106 - 107
1.7
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys
87
0.3
Carissimi; D'Ambrosio; Grumelli; Milla; Ravenna; Il Farmaco; edizione scientifica; vol. 21; nb. 2; (1966); p. 155 - 171, View in Reaxys
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92 - 97
1
MADDOX; GODEFROI; PARCELL; Journal of medicinal chemistry; vol. 8; (1965); p. 230 - 235, View in Reaxys
97 - 99
1.5
Patent; Tanabe Seiyaku Co.Ltd.; JP652662; (1959); Chem.Abstr.; vol. 58; nb. 13842; (1963), View in Reaxys
180.5 - 182.5
66
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys
Refractive Index (2) Refractive Index Wavelength (Refractive Index) [nm]
Temperature (Refractive Index) [°C]
References
1.5484
589
18
Balderman,D.; Kalir,A.; Synthesis; (1978); p. 24 - 26, View in Reaxys
1.5477
589
20
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys
Density (1) 1 of 1
Density [g·cm-3]
1.009
Reference Temperature [°C]
20
Measurement Temperature [°C]
20
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys Crystal Property Description (3) Colour & Other Location Properties yellow
References Sun, Shengguo; Wallach, Jason; Adejare, Adeboye; Medicinal Chemistry; vol. 10; nb. 8; (2014); p. 843 - 852, View in Reaxys
colourless
supporting information
colorless
Miyoshi, Tetsuya; Matsuya, Syota; Tsugawa, Mikako; Sato, Shohei; Ueda, Masafumi; Miyata, Okiko; Organic Letters; vol. 15; nb. 13; (2013); p. 3374 - 3377, View in Reaxys Patent; ELI LILLY AND COMPANY; WO2006/49952; (2006); (A1) English, View in Reaxys
Further Information (4) Description (Fur- References ther Information) Further information
Bailey; Legault; Journal - Association of Official Analytical Chemists; vol. 62; nb. 5; (1979); p. 1124 - 1137, View in Reaxys
Further information
Wong; Biemann; Biomedical Mass Spectrometry; vol. 2; (1975); p. 204, View in Reaxys
Further information
Cantarelli; Carissimi; Cattaneo; D'Ambrosio; Grumelli; Milla; Ravenna; Il Farmaco; edizione scientifica; vol. 24; nb. 1; (1969); p. 140 - 158, View in Reaxys
Further information
MADDOX; GODEFROI; PARCELL; Journal of medicinal chemistry; vol. 8; (1965); p. 230 - 235, View in Reaxys
Liquid/Liquid Systems (MCS) (1) 1 of 1
Description (Liquid/ Liquid Systems (MCS))
Distribution between solvent 1 + 2
Kalir et al.; European Journal of Medicinal Chemistry; vol. 13; (1978); p. 17,18, View in Reaxys NMR Spectroscopy (4) 1 of 4
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy)
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Frequency (NMR Spectroscopy) [MHz]
400
Location
supporting information
Weinstein, Adam B.; Ellman, Jonathan A.; Organic Letters; vol. 18; nb. 13; (2016); p. 3294 - 3297, View in Reaxys 2 of 4
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Location
supporting information
Miyoshi, Tetsuya; Matsuya, Syota; Tsugawa, Mikako; Sato, Shohei; Ueda, Masafumi; Miyata, Okiko; Organic Letters; vol. 15; nb. 13; (2013); p. 3374 - 3377, View in Reaxys 3 of 4
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
75
Location
supporting information
Miyoshi, Tetsuya; Matsuya, Syota; Tsugawa, Mikako; Sato, Shohei; Ueda, Masafumi; Miyata, Okiko; Organic Letters; vol. 15; nb. 13; (2013); p. 3374 - 3377, View in Reaxys 4 of 4
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Balderman,D.; Kalir,A.; Synthesis; (1978); p. 24 - 26, View in Reaxys IR Spectroscopy (3) 1 of 3
Description (IR Spectroscopy)
Bands
Location
supporting information
Miyoshi, Tetsuya; Matsuya, Syota; Tsugawa, Mikako; Sato, Shohei; Ueda, Masafumi; Miyata, Okiko; Organic Letters; vol. 15; nb. 13; (2013); p. 3374 - 3377, View in Reaxys 2 of 3
Description (IR Spectroscopy)
Spectrum
Bailey; Legault; Journal - Association of Official Analytical Chemists; vol. 62; nb. 5; (1979); p. 1124 - 1137, View in Reaxys 3 of 3
Description (IR Spectroscopy)
Bands
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys Mass Spectrometry (3) Description (Mass Location Spectrometry) high resolution mass spectrometry (HRMS); electrospray ionisa-
supporting information
References Miyoshi, Tetsuya; Matsuya, Syota; Tsugawa, Mikako; Sato, Shohei; Ueda, Masafumi; Miyata, Okiko; Organic Letters; vol. 15; nb. 13; (2013); p. 3374 - 3377, View in Reaxys
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tion (ESI); spectrum ESI (Electrospray ionisation); Spectrum
Tagad, Harichandra D.; Hamada, Yoshio; Nguyen, Jeffrey-Tri; Hidaka, Koushi; Hamada, Takashi; Sohma, Youhei; Kimura, Tooru; Kiso, Yoshiaki; Bioorganic and Medicinal Chemistry; vol. 19; nb. 17; (2011); p. 5238 - 5246, View in Reaxys Bailey; Legault; Journal - Association of Official Analytical Chemists; vol. 62; nb. 5; (1979); p. 1124 - 1137, View in Reaxys; Wong; Biemann; Biomedical Mass Spectrometry; vol. 2; (1975); p. 204, View in Reaxys
Medchem (4) 1 of 4
Target Name
Glutamate receptor ionotropic, NMDA 2D
Target Synonyms
eb11; glun2d; glutamate; glutamate receptor ionotropic, nmda 2d; grin2d; n-methyl d-aspartate receptor subtype 2d; nmdar2d; nr2d
Target, Subunit, Species Glutamate receptor ionotropic, NMDA 2D
2 of 4
Target Mutant/Chimera Details
Glutamate receptor ionotropic, NMDA 2D:Wild
Substance Action on Target
Radioligand (/ligand)
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Binding affinity of the compound towards NMDA receptor
Substance RN
2691961View in Reaxys
Measurement Parameter
Ki
Unit
µM
Qualitative value
=
Quantitative value
0.527
Measurement pX
6.28
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Compound was tested to reverse the reserpine effects
Substance RN
2691961View in Reaxys
Measurement Parameter
Activity
Measurement Object
Reverse the reserpine effects
Qualitative value
ND
M.A. Davis; Annual reports in medicinal chemistry; vol. 4; (1968); p. 13 - 27, View in Reaxys 3 of 4
Target Name
Ionotropic glutamate NMDA receptor [Rattus norvegicus]
Target Synonyms
ionotropic glutamate nmda receptor
Target, Subunit, Species Ionotropic glutamate NMDA receptor [Rattus norvegicus] Target Mutant/Chimera Details
Ionotropic glutamate NMDA receptor [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Target Transfection
Non Transfected
Substance Action on Target
Radioligand (/ligand)
Bioassay Category
In Vitro (Efficacy)
Substance RN
2691961View in Reaxys
Substance Name
1-(1-phenylcyclohexyl)amine
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Measurement Parameter
IC50
Unit
nM
Quantitative value
941
Measurement pX
6.03
Sun, Shengguo; Wallach, Jason; Adejare, Adeboye; Medicinal Chemistry; vol. 10; nb. 8; (2014); p. 843 - 852, View in Reaxys 4 of 4
Target Name
Ionotropic glutamate NMDA receptor [Rattus norvegicus]
Target Synonyms
ionotropic glutamate nmda receptor
Target, Subunit, Species Ionotropic glutamate NMDA receptor [Rattus norvegicus] Target Mutant/Chimera Details
Ionotropic glutamate NMDA receptor [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Target Transfection
Non Transfected
Substance Action on Target
Radioligand (/ligand)
Bioassay Category
In Vitro (Efficacy)
Substance RN
2691961View in Reaxys
Substance Name
1-(1-phenylcyclohexyl)amine
Measurement Parameter
Ki
Unit
nM
Quantitative value
599
Measurement pX
6.22
Sun, Shengguo; Wallach, Jason; Adejare, Adeboye; Medicinal Chemistry; vol. 10; nb. 8; (2014); p. 843 - 852, View in Reaxys
Reaxys ID 3950432 View in Reaxys
2/9 Chemical Name: IEM-1921; 1-ammonio-1-phenyl-cyclohexane cation Linear Structure Formula: C12H17N*H(1+) Molecular Formula: C12H17N*H Molecular Weight: 176.282 Type of Substance: isocyclic InChI Key: RGZGRPPQZUQUCR-UHFFFAOYSA-O Note:
H+
H 2N
Substance Label (1) Label References Ia
Ricci et al.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1972); p. 1547,1548, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.725
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
1
TPSA
26.02
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Lipinski Number
4
Veber Number
2
UV/VIS Spectroscopy (1) 1 of 1
Description (UV/VIS Spectroscopy)
UV/VIS
Ricci et al.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1972); p. 1547,1548, View in Reaxys Medchem (4) 1 of 4
Target Name
Ionotropic glutamate AMPA receptor [Rattus norvegicus]
Target Synonyms
ionotropic glutamate ampa receptor
Target, Subunit, Species Ionotropic glutamate AMPA receptor [Rattus norvegicus] Target Mutant/Chimera Details
Ionotropic glutamate AMPA receptor [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
Bioassay Details
Effect : kainate-induced voltage-independent block via Ca2+-impermeable receptor antagonistSpecies : Wistar ratBioassay : hippocampal pyramidal neuronsAMPAR: α-amino-3hydroxy-5-methylisoxazole-4-propionate receptor channel; kainate (100 μmol/l); whole-cell patch clamp technique
Biological Species/NCBI Rattus norvegicus ID
2 of 4
Substance RN
3950432View in Reaxys
Substance Name
1486303
Substance Dose
3 mM
Qualitative Results
A voltage-independent block rate 26 percent
Measurement Parameter
Qualitative
Target Name
Ionotropic glutamate AMPA receptor [Rattus norvegicus]
Target Synonyms
ionotropic glutamate ampa receptor
Target, Subunit, Species Ionotropic glutamate AMPA receptor [Rattus norvegicus] Target Mutant/Chimera Details
Ionotropic glutamate AMPA receptor [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
Bioassay Details
Effect : kainate-induced voltage-independent block via Ca2+-permeable receptor antagonistSpecies : Wistar ratBioassay : striatal interneuronsAMPAR: α-amino-3-hydroxy-5methylisoxazole-4-propionate receptor channel; kainate (100 μmol/l); whole-cell patch clamp technique
Biological Species/NCBI Rattus norvegicus ID Substance RN
3950432View in Reaxys
Substance Name
1486303
Substance Dose
1 mM
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3 of 4
Qualitative Results
A voltage-independent block rate < 10 percent
Measurement Parameter
Qualitative
Qualitative value
<
Target Name
Ionotropic glutamate AMPA receptor [Rattus norvegicus]
Target Synonyms
ionotropic glutamate ampa receptor
Target, Subunit, Species Ionotropic glutamate AMPA receptor [Rattus norvegicus] Target Mutant/Chimera Details
Ionotropic glutamate AMPA receptor [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
Bioassay Details
Effect : kainate-induced steady-state currents via Ca2+-impermeable receptor antagonistSpecies : Wistar ratBioassay : hippocampal pyramidal neuronsAMPAR: α-amino-3-hydroxy-5-methylisoxazole-4-propionate receptor channel; kainate (100 μmol/l); whole-cell patch clamp technique
Biological Species/NCBI Rattus norvegicus ID
4 of 4
Substance RN
3950432View in Reaxys
Substance Name
1486303
Measurement Parameter
Kb
Unit
mM
Qualitative value
>
Quantitative value
50
Measurement pX
1
Target Name
Ionotropic glutamate AMPA receptor [Rattus norvegicus]
Target Synonyms
ionotropic glutamate ampa receptor
Target, Subunit, Species Ionotropic glutamate AMPA receptor [Rattus norvegicus] Target Mutant/Chimera Details
Ionotropic glutamate AMPA receptor [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
Bioassay Details
Effect : kainate-induced steady-state currents via Ca2+-permeable receptor antagonistSpecies : Wistar ratBioassay : striatal interneuronsAMPAR: α-amino-3-hydroxy-5-methylisoxazole-4-propionate receptor channel; kainate (100 μmol/l); whole-cell patch clamp technique
Biological Species/NCBI Rattus norvegicus ID Substance RN
3950432View in Reaxys
Substance Name
1486303
Measurement Parameter
Kb
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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Unit
mM
Quantitative value
3.2
Measurement pX
2.49
Reaxys ID 3630972 View in Reaxys
Cl
3/9 CAS Registry Number: 1934-71-0 Chemical Name: IEM 1921; 1-(1-phenylcyclohexyl)amine hydrochloride; 1-phenylcyclohexane-1-amine hydrochloride; 1phenylcyclohexylamine hydrochloride; 1-phenyl-cyclohexylamine; hydrochloride; 1-Phenyl-cyclohexylamin; Hydrochlorid Linear Structure Formula: C12H17N*ClH Molecular Formula: C12H17N*ClH Molecular Weight: 211.735 Type of Substance: isocyclic InChI Key: AFQRMCRVQVUGMF-UHFFFAOYSA-N Note:
H
H 2N
Substance Label (3) Label References 1
Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys
8*HCl
Baker; Little; Journal of Medicinal Chemistry; vol. 28; nb. 1; (1985); p. 46 - 50, View in Reaxys
zu VIIA
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.237
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
1
TPSA
26.02
Lipinski Number
4
Veber Number
2
Melting Point (5) 1 of 5
Melting Point [°C]
244 - 245
Crystallizes With
water
Amount (Melting Point) [mol]
0.85
Sun, Shengguo; Wallach, Jason; Adejare, Adeboye; Medicinal Chemistry; vol. 10; nb. 8; (2014); p. 843 - 852, View in Reaxys 2 of 5
Melting Point [°C]
244 - 245
Solvent (Melting Point)
ethyl acetate
Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 3 of 5
Melting Point [°C]
253 - 255
Solvent (Melting Point)
ethanol; toluene
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys 4 of 5
Melting Point [°C]
215
Solvent (Melting Point)
methanol; diethyl ether
Drefahl,G. et al.; Journal fuer Praktische Chemie (Leipzig); vol. 23; (1964); p. 136 - 142, View in Reaxys
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5 of 5
Melting Point [°C]
230 - 230.5
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys Crystal Property Description (3) Colour & Other Location Properties white
Paragraph 0264
References Patent; Chong Kun Dang Co., Ltd.; Kim, Yoon Tae; Lee, Chang Sik; Oh, Jung Taek; Song, Hey Sung; Choe, Jin; Lee, Jae Young; (210 pag.); KR2017/43091; (2017); (A) Korean, View in Reaxys
white
Sun, Shengguo; Wallach, Jason; Adejare, Adeboye; Medicinal Chemistry; vol. 10; nb. 8; (2014); p. 843 - 852, View in Reaxys
Nadeln
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys
NMR Spectroscopy (3) 1 of 3
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Sun, Shengguo; Wallach, Jason; Adejare, Adeboye; Medicinal Chemistry; vol. 10; nb. 8; (2014); p. 843 - 852, View in Reaxys 2 of 3
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Park, Kwanghee Koh; Oh, Chang Hun; Sim, Woo-Jeon; Journal of Organic Chemistry; vol. 60; nb. 19; (1995); p. 6202 - 6204, View in Reaxys 3 of 3
Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Comment (NMR Spectroscopy)
1H-1H
Park, Kwanghee Koh; Oh, Chang Hun; Sim, Woo-Jeon; Journal of Organic Chemistry; vol. 60; nb. 19; (1995); p. 6202 - 6204, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) electrospray ionisation (ESI); spectrum
Sun, Shengguo; Wallach, Jason; Adejare, Adeboye; Medicinal Chemistry; vol. 10; nb. 8; (2014); p. 843 852, View in Reaxys
Medchem (17) 1 of 17
Target Name
acetylcholinesterase [human]
Target Synonyms
acetylcholinesterase; ache
Target Uniprot ID
p22303
Target PDB ID
1b41; 1f8u; 1vzj; 2x8b; 3lii; 4bdt; 4ey4; 4ey5; 4ey6; 4ey7; 4ey8; 4m0e; 4m0f; 4pqe
Target, Subunit, Species acetylcholinesterase [human]
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
11/23
2017-12-10 12:11:43
Target Mutant/Chimera Details
acetylcholinesterase [human]:Wild
Target Species (Bioactivity)
human
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Enzymology inhibition
Biological Species/NCBI Human ID
2 of 17
Organs/Tissues
Blood
Substance RN
3630972View in Reaxys
Substance Name
1
Measurement Parameter
Ki
Unit
M
Quantitative value
0.00015
Measurement pX
3.82
Concomitants: Compound RN
2693343
Concomitants: Compound name
Cyclohexamine
Concomitants: Compound role
SUB
Target Name
acetylcholinesterase [Mus musculus]
Target Synonyms
acetylcholinesterase; ache
Target Uniprot ID
p21836
Target PDB ID
1c2b; 1c2o; 1j06; 1j07; 1ku6; 1maa; 1mah; 1n5m; 1n5r; 1q83; 1q84; 2c0p; 2c0q; 2gyu; 2gyv; 2gyw; 2h9y; 2ha0; 2ha2; 2ha3; 2ha4; 2ha5; 2ha6; 2ha7; 2jey; 2jez; 2jf0; 2jge; 2jgf; 2jgi; 2jgj; 2jgk; 2jgl; 2jgm; 2whp; 2whq; 2whr; 2wls; 2wu3; 2wu4; 2xud; 2xuf; 2xug; 2xuh; 2xui; 2xuj; 2xuk; 2xuo; 2xup; 2xuq; 2y2u; 2y2v; 3dl4; 3dl7; 3zlt; 3zlu; 3zlv; 4a16; 4a23; 4ara; 4arb; 4b7z; 4b80; 4b81; 4b82; 4b83; 4b84; 4b85; 4bc0; 4bc1; 4btl
Target, Subunit, Species acetylcholinesterase [Mus musculus] Target Mutant/Chimera Details
acetylcholinesterase [Mus musculus]:Wild
Target Species (Bioactivity)
Mus musculus
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Enzymology inhibition
Biological Species/NCBI Mus musculus ID Organs/Tissues
Brain
Cell Fraction
Homogenate/Centrifugation/Supernatant
Substance RN
3630972View in Reaxys
Substance Name
1
Measurement Parameter
Ki
Unit
M
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
12/23
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3 of 17
Quantitative value
7.1E-05
Measurement pX
4.15
Concomitants: Compound RN
3922305; 298298
Concomitants: Compound name
Acetylcholine perchlorate; [3H]-4-NMPB
Concomitants: Compound role
SUB; MAR
Target Name
Cholinesterase [horse]
Target Synonyms
cholinesterase
Target, Subunit, Species Cholinesterase [horse] Target Mutant/Chimera Details
Cholinesterase [horse]:Wild
Target Species (Bioactivity)
horse
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Enzymology inhibition
Biological Species/NCBI horse ID
4 of 17
Organs/Tissues
Serum
Substance RN
3630972View in Reaxys
Substance Name
1
Measurement Parameter
Ki
Unit
M
Quantitative value
4.9E-05
Measurement pX
4.31
Concomitants: Compound RN
1777054
Concomitants: Compound name
Butyrylcholine
Concomitants: Compound role
SUB
Target Name
Muscarinic acetylcholine receptor family [Mus musculus]
Target Synonyms
muscarinic acetylcholine receptor family
Target, Subunit, Species Muscarinic acetylcholine receptor family [Mus musculus] Target Mutant/Chimera Details
Muscarinic acetylcholine receptor family [Mus musculus]:Wild
Target Species (Bioactivity)
Mus musculus
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Binding
Biological Species/NCBI Mus musculus ID Organs/Tissues
Brain
Cell Fraction
Homogenate/Centrifugation/Supernatant
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
13/23
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5 of 17
Substance RN
3630972View in Reaxys
Substance Name
1
Measurement Parameter
Ki
Unit
M
Quantitative value
0.00029
Measurement pX
3.54
Concomitants: Compound RN
298298; 298298
Concomitants: Compound name
4-NMPB; [3H]-4-NMPB
Concomitants: Compound role
NSB; RAD
Target Name
Muscarinic acetylcholine receptor family [guinea pig]
Target Synonyms
muscarinic acetylcholine receptor family
Target, Subunit, Species Muscarinic acetylcholine receptor family [guinea pig] Target Mutant/Chimera Details
Muscarinic acetylcholine receptor family [guinea pig]:Wild
Target Species (Bioactivity)
guinea pig
Target Transfection
Non Transfected
Substance Action on Target
Antagonist
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Organ contraction
Biological Species/NCBI guinea pig ID
6 of 17
Organs/Tissues
Intestine: ileum
Substance RN
3630972View in Reaxys
Substance Name
1
Measurement Parameter
Kd
Unit
M
Quantitative value
0.0002
Deviation
5.00000E-05
Measurement pX
3.7
Target Name
Nicotinic acetylcholine receptor [Pelophylax ridibundus]
Target Synonyms
nicotinic acetylcholine receptor
Target, Subunit, Species Nicotinic acetylcholine receptor [Pelophylax ridibundus] Target Mutant/Chimera Details
Nicotinic acetylcholine receptor [Pelophylax ridibundus]:Wild
Target Species (Bioactivity)
Pelophylax ridibundus
Target Transfection
Non Transfected
Substance Action on Target
Antagonist
Bioassay Category
In Vitro (Efficacy)
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
14/23
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Bioassay Name
Organ contraction
Biological Species/NCBI Pelophylax ridibundus ID
7 of 17
Organs/Tissues
Muscle: rectum abdominis
Substance RN
3630972View in Reaxys
Substance Name
1
Measurement Parameter
Kd
Unit
M
Quantitative value
3.8E-05
Deviation
6.00000E-06
Measurement pX
4.42
Target Name
Ionotropic glutamate NMDA receptor [Rattus norvegicus]
Target Synonyms
ionotropic glutamate nmda receptor
Target, Subunit, Species Ionotropic glutamate NMDA receptor [Rattus norvegicus] Target Mutant/Chimera Details
Ionotropic glutamate NMDA receptor [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Target Transfection
Non Transfected
Substance Action on Target
Blocker
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Electrophysiology
Biological Species/NCBI Rattus norvegicus ID
8 of 17
Organs/Tissues
Brain: hippocampus CA1: pyramidal cell layer
Cells/Cell Lines
nerve cell
Substance RN
3630972View in Reaxys
Substance Name
IEM-1921
Measurement Parameter
IC50
Unit
µM
Measurement Object
steady state block current
Qualitative value
>
Quantitative value
1000
Measurement pX
1
Concomitants: Compound RN
1724431; 8308895
Concomitants: Compound name
NMDA; Glycine
Concomitants: Compound role
AGO; AGO
Target Name
acetylcholinesterase [Mus musculus]
Target Synonyms
acetylcholinesterase; ache
Target Uniprot ID
p21836
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
15/23
2017-12-10 12:11:43
Target PDB ID
1c2b; 1c2o; 1j06; 1j07; 1ku6; 1maa; 1mah; 1n5m; 1n5r; 1q83; 1q84; 2c0p; 2c0q; 2gyu; 2gyv; 2gyw; 2h9y; 2ha0; 2ha2; 2ha3; 2ha4; 2ha5; 2ha6; 2ha7; 2jey; 2jez; 2jf0; 2jge; 2jgf; 2jgi; 2jgj; 2jgk; 2jgl; 2jgm; 2whp; 2whq; 2whr; 2wls; 2wu3; 2wu4; 2xud; 2xuf; 2xug; 2xuh; 2xui; 2xuj; 2xuk; 2xuo; 2xup; 2xuq; 2y2u; 2y2v; 3dl4; 3dl7; 3zlt; 3zlu; 3zlv; 4a16; 4a23; 4ara; 4arb; 4b7z; 4b80; 4b81; 4b82; 4b83; 4b84; 4b85; 4bc0; 4bc1; 4btl
Target, Subunit, Species acetylcholinesterase [Mus musculus] Target Mutant/Chimera Details
acetylcholinesterase [Mus musculus]:Wild
Target Species (Bioactivity)
Mus musculus
Target Transfection
Non Transfected
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
Enzymology inhibition
Biological Species/NCBI Institute for Cancer Research mouse ID
9 of 17
Organs/Tissues
brain
Cell Fraction
Homogenate
Substance RN
3630972View in Reaxys
Substance Name
1-Ph cyclohexylamine
Measurement Parameter
Ki
Unit
µM
Quantitative value
71
Measurement pX
4.15
Concomitants: Compound RN
2114647; 1896821; 1764437
Concomitants: Compound name
Triton X100; DTNB; Acetylthiocholine
Concomitants: Compound role
COM; COM; SUB
Target Name
Glutamate receptor ionotropic, NMDA 2D [Rattus norvegicus]
Target Synonyms
glun2d; glutamate; glutamate receptor ionotropic, nmda 2d; grin2d; n-methyl d-aspartate receptor subtype 2d; nmdar2d; nr2d
Target Uniprot ID
q62645
Target PDB ID
3oek; 3oel; 3oem; 3oen; 4jwy
Target, Subunit, Species Glutamate receptor ionotropic, NMDA 2D [Rattus norvegicus] Target Mutant/Chimera Details
Glutamate receptor ionotropic, NMDA 2D [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Binding affinity of the compound towards PCP receptor using 1.8-2 nM [3H]TCP as radio ligand in rat brain membranes upon incubation for 60 min at 5 degree C
Biological Species/NCBI Rattus norvegicus ID Substance RN
3630972View in Reaxys
Measurement Parameter
Ki
Unit
nM
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16/23
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Qualitative value
=
Quantitative value
527
Measurement pX
6.28
Concomitants: Compound name
[3H]TCP
Concomitants: Compound role
RAD
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 10 of 17
Substance Effect
Anticonvulsant
Bioassay Category
In Vivo (Animal models)
Bioassay Details
Effective dose of the compound in male Swiss mouse upon intraperitoneal administration by maximal electroshock (MES) seizure test
Biological Species/NCBI Mus musculus ID Substance RN
3630972View in Reaxys
Substance Route of Adm.
intraperitoneal administration
Qualitative Results
Range = 5.74 mg/Kg to 8.62 mg/kg
Measurement Parameter
ED50
Unit
mg/kg
Qualitative value
=
Quantitative value
7.04
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 11 of 17
Bioassay Category
In Vivo (Animal models)
Bioassay Details
Effective dose required for anticonvulsant activity was determined in mice using maximal electroshock (MES) seizure test after intraperitoneal administration of the compound
Biological Species/NCBI Mus musculus ID Substance RN
3630972View in Reaxys
Substance Route of Adm.
intraperitoneal administration
Measurement Parameter
ED50
Unit
mg/kg
Qualitative value
=
Quantitative value
7.04
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 12 of 17
Bioassay Category
Toxicity/Safety Pharmacology
Bioassay Details
Toxic dose of the compound was determined in mice using the motor toxicity test after intraperitoneal administration
Biological Species/NCBI Mus musculus ID Substance RN
3630972View in Reaxys
Substance Route of Adm.
intraperitoneal administration
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17/23
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Measurement Parameter
TD50
Unit
mg/kg
Qualitative value
=
Quantitative value
16.27
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 13 of 17
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Ratio of toxic dose (TD50 ) to that of effective dose (MES ED50) of the compound was determined in Swiss mouse; Range = 1.86-2.87
Biological Species/NCBI Mus musculus ID Substance RN
3630972View in Reaxys
Qualitative Results
Range = 1.86 to 2.87
Measurement Object
Minimum effective dose
Quantitative value
1.86 - 2.87
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 14 of 17
Bioassay Category
Toxicity/Safety Pharmacology
Bioassay Details
Ratio of toxic dose (TD50 ) to that of effective dose (MES ED50) of the compound was determined in mice
Biological Species/NCBI Mus musculus ID Substance RN
3630972View in Reaxys
Measurement Parameter
Therapeutic index
Measurement Object
TI
Quantitative value
2.31
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 15 of 17
Target Name
Glutamate receptor ionotropic, NMDA 2D [Rattus norvegicus]
Target Synonyms
glun2d; glutamate; glutamate receptor ionotropic, nmda 2d; grin2d; n-methyl d-aspartate receptor subtype 2d; nmdar2d; nr2d
Target Uniprot ID
q62645
Target PDB ID
3oek; 3oel; 3oem; 3oen; 4jwy
Target, Subunit, Species Glutamate receptor ionotropic, NMDA 2D [Rattus norvegicus] Target Mutant/Chimera Details
Glutamate receptor ionotropic, NMDA 2D [Rattus norvegicus]:Wild
Target Species (Bioactivity)
Rattus norvegicus
Substance Action on Target
Radioligand (/ligand)
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Binding affinity of the compound towards PCP receptor using [3H]TCP (1.8-2 nM) as radio ligand in rat brain membranes upon incubation for 60 min at 5 degree C
Biological Species/NCBI Rattus norvegicus ID Substance RN
3630972View in Reaxys
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18/23
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Measurement Parameter
Ki
Unit
nM
Qualitative value
=
Quantitative value
527
Measurement pX
6.28
Concomitants: Compound name
[3H]TCP
Concomitants: Compound role
RAD
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 16 of 17
Substance Effect
Toxic
Bioassay Category
Toxicity/Safety Pharmacology
Bioassay Details
Toxic dose of the compound in male Swiss mouse upon intraperitoneal administration determined by motor toxicity test; Range=15.07-17.56 mg/kg
Biological Species/NCBI Mus musculus ID Substance RN
3630972View in Reaxys
Substance Route of Adm.
intraperitoneal administration
Measurement Parameter
TD50
Unit
mg/kg
Qualitative value
=
Quantitative value
16.27
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 17 of 17
Bioassay Category
Toxicity/Safety Pharmacology
Bioassay Details
Lethal dose of the compound in mouse upon intraperitoneal administration
Biological Species/NCBI Mus musculus ID Substance RN
3630972View in Reaxys
Substance Route of Adm.
intraperitoneal administration
Measurement Parameter
LD50
Unit
mg/kg
Qualitative value
=
Quantitative value
86
Cantarelli; Carissimi; Cattaneo; D'Ambrosio; Grumelli; Milla; Ravenna; Il Farmaco; edizione scientifica; vol. 24; nb. 1; (1969); p. 140 - 158, View in Reaxys
Reaxys ID 3752472 View in Reaxys
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4/9
19/23
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O
N
Chemical Name: 1-phenyl-cyclohexylamine; nitrite; 1-Phenylcyclohexylamin; Nitrit Linear Structure Formula: C12H17N*HNO2 Molecular Formula: C12H17N*HNO2 Molecular Weight: 222.287 Type of Substance: isocyclic InChI Key: NCEXCJMZFXSXMK-UHFFFAOYSA-N Note:
OH
H 2N
Druglikeness (1) 1 of 1
H Bond Donors
2
H Bond Acceptors
1
Rotatable Bonds
1
TPSA
75.68
Lipinski Number
3
Veber Number
2
Melting Point (1) 1 of 1
Comment (Melting Point)
Decomposition.at:70 degreeC. - :80 degreeC.
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys
Reaxys ID 3755944 View in Reaxys
O
5/9 CAS Registry Number: 2151-98-6 Chemical Name: 1-phenyl-cyclohexylamine; acetate; 1-Phenylcyclohexylamin; Acetat Linear Structure Formula: C12H17N*C2H4O2 Molecular Formula: C2H4O2*C12H17N Molecular Weight: 235.326 Type of Substance: isocyclic InChI Key: RQAPZUAQLICUIH-UHFFFAOYSA-N Note:
OH
H 2N
Druglikeness (1) 1 of 1
H Bond Donors
2
H Bond Acceptors
3
Rotatable Bonds
1
TPSA
63.32
Lipinski Number
3
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
154 - 155.5
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys Crystal Property Description (1) Colour & Other References Properties Naedelchen
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys
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20/23
2017-12-10 12:11:43
Reaxys ID 3764111 View in Reaxys O
N
6/9 Chemical Name: 1-phenyl-cyclohexylamine; nitrate; 1-Phenylcyclohexylamin; Nitrat Linear Structure Formula: C12H17N*HNO3 Molecular Formula: C12H17N*HNO3 Molecular Weight: 238.287 Type of Substance: isocyclic InChI Key: ACALCAFWBQKXNR-UHFFFAOYSA-N Note:
OH
O
H 2N
Druglikeness (1) 1 of 1
H Bond Donors
2
H Bond Acceptors
1
Rotatable Bonds
1
TPSA
92.07
Lipinski Number
3
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
173
Comment (Melting Point)
Decomposition.
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys
Reaxys ID 6790154 View in Reaxys
7/9
O O
Linear Structure Formula: C12H17N*C6H3N3O7 Molecular Formula: C6H3N3O7*C12H17N Molecular Weight: 404.379 Type of Substance: isocyclic InChI Key: QTYYPEQVLDWQCH-UHFFFAOYSA-N Note:
N O
HO
N O
O
N O
H 2N
Substance Label (1) Label References zu VIIa
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys
Druglikeness (1) 1 of 1
H Bond Donors
2
H Bond Acceptors
1
Rotatable Bonds
4
TPSA
183.71
Lipinski Number
3
Veber Number
1
Melting Point (1) 1 of 1
Melting Point [°C]
262 - 264
Solvent (Melting Point)
ethyl acetate
Kalir,A.; Pelah,K.; Israel Journal of Chemistry; vol. 5; (1967); p. 223 - 229, View in Reaxys
Reaxys ID 3779432 View in Reaxys
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8/9
21/23
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Chemical Name: 1-phenyl-cyclohexylamine; sulfate; 1-Phenylcyclohexylamin; Sulfat Linear Structure Formula: 2C12H17N*H2O4S Molecular Formula: 2C12H17N*H2O4S Molecular Weight: 448.627 Type of Substance: isocyclic InChI Key: FIQZKYMQBPUDGZ-UHFFFAOYSA-N Note:
OH HO
S OO
H 2N 2
Druglikeness (1) 1 of 1
H Bond Donors
3
H Bond Acceptors
5
Rotatable Bonds
1
TPSA
109
Lipinski Number
3
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
226 - 227.5
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys Crystal Property Description (1) Colour & Other References Properties Naedelchen
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys
Reaxys ID 3850596 View in Reaxys
9/9 Chemical Name: 1-phenyl-cyclohexylamine; hexachloroplatinate (IV); 1-Phenyl-cyclohexylamin; Hexachloroplatinat(IV) Linear Structure Formula: 2C12H17N*Cl6Pt(2-)*2H(1+) Molecular Formula: 2C12H17N*Cl6Pt*2H Molecular Weight: 760.361 Type of Substance: isocyclic InChI Key: ZWOVKILZZMHJLH-UHFFFAOYSA-I Note:
-2
H 2N 2
Cl ClCl ClClPt (v6) Cl 2 H+
Druglikeness (1) 1 of 1
LogP
5.797
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
1
TPSA
26.02
Lipinski Number
2
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
177
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys Crystal Property Description (1) Colour & Other References Properties
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Orangefarbene Schuppen
Kurssanow; Zhurnal Russkago Fiziko-Khimicheskago Obshchestva; vol. 38; (1906); p. 1300; Chem. Zentralbl.; vol. 78; nb. I; (1907); p. 1744, View in Reaxys
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
23/23
2017-12-10 12:11:43