Query Query
Results
Date
3 substances in Reaxys
2018-06-09 08h:23m:26s (UTC)
H 2N
1. Query F
Search as: As drawn ))
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Reaxys ID 20586848 View in Reaxys
1/3 Linear Structure Formula: C10H14 (18)FN Molecular Formula: C10H14FN Molecular Weight: 166.228 InChI Key: JITFIYFVPMQJOK-KXMUYVCJSA-N Note:
18F
H 2N
Patent-Specific Data (1) Prophetic ComLocation in Patent pound prophetic product
Page/page column 150
References Patent; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; RITTER, Tobias; BRASS, Laura; KEITH, Curtis; WATSON, Alan; GREENBLATT, David, J.; WO2010/81036; (2010); (A2) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.34
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
26.02
Lipinski Number
4
Veber Number
2
Reaxys ID 2802368 View in Reaxys
2/3 CAS Registry Number: 1200-27-7 Chemical Name: 1-(4-fluorophenyl)-2-methylpropan-2-amine; 2-(4fluorophenyl)-1,1-dimethylethylamine; 1-(4-fluorophenyl)-2-methylpropan -2-amine; 1,1-dimethyl-2-(p-fluorophenyl)ethylamine; 1-(4fluorophenyl)-2-methyl-2-propylamine; 2-(4-fluorophenyl)1,1-dimethylethylamine; 4-fluoro-α,α-dimethylphenethylamine Linear Structure Formula: C10H14FN Molecular Formula: C10H14FN Molecular Weight: 167.226 Type of Substance: isocyclic InChI Key: JITFIYFVPMQJOK-UHFFFAOYSA-N Note:
H 2N
F
Substance Label (4) Label References 8-4
Guo, Taijie; Meng, Genyi; Zhan, Xiongjie; Yang, Qian; Ma, Tiancheng; Xu, Long; Sharpless, K. Barry; Dong, Jiajia; Angewandte Chemie - International Edition; vol. 57; nb. 10; (2018); p. 2605 - 2610; Angew. Chem.; vol. 130; nb. 10; (2018); p. 2635 - 2640,6, View in Reaxys
155
Patent; Chinese Academy Of Sciences Shanghai Organic Chemistry Institute; Dong Jiajia; Yang Qian; Guo Taijie; Zhan Xiongjie; Meng Genyi; (59 pag.); CN107857730; (2018); (A) Chinese, View in Reaxys
XIVa
Patent; WYETH; WO2007/143014; (2007); (A2) English, View in Reaxys
Table 2, Amine 1
Kawahata, Noriyuki H.; Brookes, Jeseca; Makara, Gergely M.; Tetrahedron Letters; vol. 43; nb. 40; (2002); p. 7221 - 7223, View in Reaxys
Patent-Specific Data (4) Prophetic ComLocation in Patent pound
References Patent; Pathway Therapeutics Inc.; US2012/252802; (2012); (A1) English, View in Reaxys
prophetic product
Page/page column 150
Patent; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; RITTER, Tobias; BRASS, Laura; KEITH, Curtis; WATSON, Alan; GREENBLATT, David, J.; WO2010/81036; (2010); (A2) English, View in Reaxys Patent; Eisai RandD Management Co., Ltd.; EP2019093; (2009); (A1) English, View in Reaxys
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Patent; ASTRAZENECA AB; WO2008/136756; (2008); (A1) English, View in Reaxys Druglikeness (1) 1 of 1
LogP
2.34
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
26.02
Lipinski Number
4
Veber Number
2
Derivative (7) Comment (Derivative)
References
Hydrochlorid:F: 181-186grad
Patent; Tropon; GB1037027; (1966); Chem.Abstr.; vol. 65; nb. 12136h; (1966), View in Reaxys
Hydrochlorid: F: 185-186grad
Patent; Troponwerke Dinklage; NL6503967; (1966); Chem.Abstr.; vol. 66; nb. 55205, View in Reaxys
HCl. F:185-186grad
Patent; Troponwerke Dinklage andCo.; FRM4578; (1965); Chem.Abstr.; vol. 69; nb. 86593e; (1968), View in Reaxys
*HCl: F: 185-186grad
Patent; Troponwerke Dinklage; DE1199779; (1965); Chem.Abstr.; vol. 63; nb. 17967a; (1965), View in Reaxys
HCl: F: 185-186grad
Patent; Troponwerke Dinklage; FRCAM66; (1963); Chem.Abstr.; vol. 62; nb. 13087g; (1965), View in Reaxys
HCl-Salz: F: 185-186grad
Patent; Troponwerke Dinklage u. Co.; BE636858; (1963); Chem.Abstr.; vol. 62; nb. 3976d; (1965), View in Reaxys
Hydrochlorid: F: 187grad
Patent; Science Union et Cie-Soc. Francaise de Recherches Medicales; BE609630; (1960); Chem.Abstr.; vol. 60; nb. 1647b; (1964), View in Reaxys
Melting Point (1) 1 of 1
Melting Point [°C]
98
Patent; Societe Wagentaise; FRM4288; (1964); Chem.Abstr.; vol. 68; nb. 59250p; (1968), View in Reaxys Boiling Point (3) Boiling Point [°C] 67
Pressure (Boiling Point) [Torr]
References
4
Patent; Troponwerke Dinklage; DE1199779; (1965); Chem.Abstr.; vol. 63; nb. 17967a; (1965), View in Reaxys; Patent; Tropon; GB1037027; (1966); Chem.Abstr.; vol. 65; nb. 12136h; (1966), View in Reaxys; Patent; Troponwerke Dinklage; NL6503967; (1966); Chem.Abstr.; vol. 66; nb. 55205, View in Reaxys; Patent; Troponwerke Dinklage; FRCAM66; (1963); Chem.Abstr.; vol. 62; nb. 13087g; (1965), View in Reaxys
67 82 - 83
Patent; Troponwerke Dinklage andCo.; FRM4578; (1965); Chem.Abstr.; vol. 69; nb. 86593e; (1968), View in Reaxys 9
Patent; Science Union et Cie-Soc. Francaise de Recherches Medicales; BE609630; (1960); Chem.Abstr.; vol. 60; nb. 1647b; (1964), View in Reaxys
Refractive Index (2) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C] 1.4942
589
1.4942
589
20.5
References Patent; Troponwerke Dinklage; DE1199779; (1965); Chem.Abstr.; vol. 63; nb. 17967a; (1965), View in Reaxys; Patent; Troponwerke Dinklage; NL6503967; (1966); Chem.Abstr.; vol. 66; nb. 55205, View in Reaxys; Patent; Troponwerke Dinklage andCo.; FRM4578; (1965); Chem.Abstr.; vol. 69; nb. 86593e; (1968), View in Reaxys; Patent; Troponwerke Dinklage; FRCAM66; (1963); Chem.Abstr.; vol. 62; nb. 13087g; (1965), View in Reaxys Patent; Tropon; GB1037027; (1966); Chem.Abstr.; vol. 65; nb. 12136h; (1966), View in Reaxys
Further Information (1)
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Description (Further Information)
References
Further information Patent; Troponwerke Dinklage u. Co.; BE636858; (1963); Chem.Abstr.; vol. 62; nb. 3976d; (1965), View in Reaxys Medchem (6) 1 of 6
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Antimicrobial activity of the compound was determined in mice; + = Test performed
Biological Species/NCBI ID
mouse
Substance RN
2802368View in Reaxys
Measurement Parameter
Activity
Qualitative value
ND
Bergmann; Goldschmidt; Journal of medicinal chemistry; vol. 11; nb. 6; (1968); p. 1242 - 1244, View in Reaxys 2 of 6
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Local anesthetic activity of the compound was determined in rabbit; + = Test performed
Biological Species/NCBI ID
Leporidae
Substance RN
2802368View in Reaxys
Measurement Parameter
Activity
Qualitative value
ND
Bergmann; Goldschmidt; Journal of medicinal chemistry; vol. 11; nb. 6; (1968); p. 1242 - 1244, View in Reaxys 3 of 6
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
General CNS activity in mouse was determined; + = Test performed
Biological Species/NCBI ID
mouse
Substance RN
2802368View in Reaxys
Measurement Parameter
Activity
Measurement Object
CNS activity in mouse
Qualitative value
ND
Bergmann; Goldschmidt; Journal of medicinal chemistry; vol. 11; nb. 6; (1968); p. 1242 - 1244, View in Reaxys 4 of 6
Bioassay Category
In Vivo (Animal models)
Bioassay Details
Minimal effective dose of the compound causing CNS stimulation when administered orally in mice
Biological Species/NCBI ID
mouse
Substance RN
2802368View in Reaxys
Substance Route of Adm.
oral administration
Measurement Parameter
MED
Unit
mg/kg
Measurement Object
Minimal effective dose
Qualitative value
=
Quantitative value
15
Bergmann; Goldschmidt; Journal of medicinal chemistry; vol. 11; nb. 6; (1968); p. 1242 - 1244, View in Reaxys 5 of 6
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Analgesic activity of the compound was determined in mice; + = Test performed
Biological Species/NCBI ID
mouse
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Substance RN
2802368View in Reaxys
Measurement Parameter
Activity
Qualitative value
ND
Bergmann; Goldschmidt; Journal of medicinal chemistry; vol. 11; nb. 6; (1968); p. 1242 - 1244, View in Reaxys 6 of 6
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Anorexic activity of the compound was determined in mice; - = Not tested for activity indicated
Biological Species/NCBI ID
mouse
Substance RN
2802368View in Reaxys
Qualitative Results
-
Measurement Parameter
Activity
Measurement Object
anorexic activity
Qualitative value
NA
Measurement pX
1
Bergmann; Goldschmidt; Journal of medicinal chemistry; vol. 11; nb. 6; (1968); p. 1242 - 1244, View in Reaxys
Reaxys ID 14932033 View in Reaxys
3/3 CAS Registry Number: 2413-54-9 Chemical Name: 2-(4-fluoro-phenyl)-1,1-dimethyl-ethylamine hydrochloride; 2-(4-fluorophenyl)- 1,1-dimethylethylamine hydrochloride; 2-(4-fluorophenyl)-1,1-dimethylethylamine hydrochloride; Dimethyl-4-fluorobenzylmethanamine.hydrochloride Linear Structure Formula: C10H14FN*ClH Molecular Formula: C10H14FN*ClH Molecular Weight: 203.687 InChI Key: WXNVDQWUGUEUMO-UHFFFAOYSA-N Note:
H 2N H
Cl
F
Druglikeness (1) 1 of 1
LogP
2.852
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
26.02
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Patent; Merrell Pharmaceuticals Inc.; US5532397; (1996); (A) English, View in Reaxys
NMR Spectroscopy (1) 1 of 1
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6; water-d2
Frequency (NMR Spectro- 300 scopy) [MHz] Original Text (NMR Spec- 1H NMR: (DMSO-</6, with 2 drops D2O, 300 MHz): α 7.31 - 7.16 (m, 4H), 2.86 (s, 2 H), 1.20 (s, troscopy) 6H)
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Comment (NMR Spectroscopy)
Signals given
Patent; WYETH; WO2007/143014; (2007); (A2) English, View in Reaxys
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