Query Query Cl
Results
Date
2 substances in Reaxys
2017-11-08 16h:26m:34s (EST)
1 substances in Reaxys
2017-11-08 16h:26m:58s (EST)
H
HO
1. Query H 2N
Search as: As drawn, No salts, No mixtures, No isotopes, No charges, No radicals 2. Query
(1. Query) AND itemno in (1)
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Reaxys ID 3566552 View in Reaxys
Cl
1/1 CAS Registry Number: 3198-15-0 Chemical Name: (1R,2S)-(-)-norephedrine hydrochloride; (1R, 2S)-1-hydroxy-1-phenylprop-2-ylamine hydrochloride; (1R, 2S)-2-amino-1-phenyl-propan-1-ol hydrochloride; phenylpropanolamine hydrochloride; L-norephedrine hydrochloride; norephedrine hydrochloride; d-norephedrine Linear Structure Formula: C6H5CH(OH)CH(CH3)NH3 (1+)*Cl(1-) Molecular Formula: C9H14NO*Cl Molecular Weight: 187.669 Type of Substance: isocyclic InChI Key: DYWNLSQWJMTVGJ-KUSKTZOESA-N Note:
H
HO H 2N
Substance Label (14) Label References 2
Chennakesava Rao; Easwaramoorthi; Arun; Balachandran; Muralidhara Rao; Govindhan; Emi, Nobuhiko; Prakasam; Perumal; Bioorganic and Medicinal Chemistry Letters; vol. 25; nb. 19; (2015); p. 4232 4238, View in Reaxys; Lalwani, Komal G.; Sudalai, Arumugam; Tetrahedron Letters; vol. 56; nb. 46; (2015); p. 6488 - 6490, View in Reaxys
16
Witt, Dariusz; Dziemidowicz, Joanna; Rachon, Janusz; Heteroatom Chemistry; vol. 15; nb. 2; (2004); p. 155 - 161, View in Reaxys
PP
Shama; Amin; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 60; nb. 8-9; (2004); p. 1769 - 1774, View in Reaxys
(-)-NE*Cl
Li, Z. Jane; Zell, Mark T.; Munson, Eric J.; Grant, David J. W.; Journal of Pharmaceutical Sciences; vol. 88; nb. 3; (1999); p. 337 - 346, View in Reaxys; Jane Li; Ojala, William H.; Grant, David J. W.; Journal of Pharmaceutical Sciences; vol. 90; nb. 10; (2001); p. 1523 - 1539, View in Reaxys
(1R,2S)-5*HCl
Colman, Bob; De Sousa, Simon E.; O'Brien, Peter; Towers, Timothy D.; Watson, Will; Tetrahedron Asymmetry; vol. 10; nb. 21; (1999); p. 4175 - 4182, View in Reaxys
(1R,2S)-4c*HCl
Effenberger, Franz; Gutterer, Beate; Ziegler, Thomas; Liebigs Annalen der Chemie; nb. 3; (1991); p. 269 273, View in Reaxys
11a
Noe, Christian R.; Knollmueller, Max; Goestl, Georg; Gaertner, Peter; Monatshefte fuer Chemie; vol. 122; nb. 4; (1991); p. 283 - 290, View in Reaxys
3b*HCl
Brussee; Dofferhoff; Kruse; Van der Gen; Tetrahedron; vol. 46; nb. 5; (1990); p. 1653 - 1658, View in Reaxys
2*HCl
Grue-Sorensen; Spenser; Canadian Journal of Chemistry; vol. 67; nb. 6; (1989); p. 998 - 1009, View in Reaxys
1
Egli, Martin; Dobler, Max; Helvetica Chimica Acta; vol. 72; (1989); p. 1151 - 1157, View in Reaxys
7*HCl
Grunewald; Ye; Journal of Medicinal Chemistry; vol. 31; nb. 10; (1988); p. 1984 - 1986, View in Reaxys
(-)-(1R,2S)-1*HCl
Prelog, Vladimir; Mutak, Stjepan; Kovacevic, Krunoslav; Helvetica Chimica Acta; vol. 66; nb. 7; (1983); p. 2279 - 2284, View in Reaxys
(-)-4*HCl
Berrang; Lewin; Carroll; Journal of Organic Chemistry; vol. 47; nb. 13; (1982); p. 2643 - 2647, View in Reaxys
5*HCl
Thiele; Posselt; Offermanns; Thiemer; Arzneimittel-Forschung/Drug Research; vol. 30; nb. 5; (1980); p. 747 - 751, View in Reaxys
Patent-Specific Data (2) References Patent; BOEHRINGER INGELHEIM CHEMICALS INC; JP2005/507936; (2005); (A) Japanese, View in Reaxys Patent; KANEKA CORPORATION; EP1512677; (2005); (A1) English, View in Reaxys Druglikeness (1) 1 of 1
LogP
1.51
H Bond Donors
2
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
46.25
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Lipinski Number
4
Veber Number
2
Purification (1) Purification (method)
References
partition with 1.0 Prelog, Vladimir; Mutak, Stjepan; Kovacevic, Krunoslav; Helvetica Chimica Acta; vol. 66; nb. 7; (1983); p. M di(5-nonyl es2279 - 2284, View in Reaxys ter) of (R,R)-tartaric acid/(ClCH2)2 (aq. phase: 0.5 M NaAsF6, 0.05 M amin*HCl), 4 deg C Melting Point (8) 1 of 8
Melting Point [°C]
169 - 171
Location
supporting information
Lalwani, Komal G.; Sudalai, Arumugam; Tetrahedron Letters; vol. 56; nb. 46; (2015); p. 6488 - 6490, View in Reaxys 2 of 8
Melting Point [°C]
172 - 174
Location
Paragraph 047
Patent; EMBIO LIMITED; JOSHI, Sunil Vaman; BUTALA, Minal Madhukar; GOLLAPUDY, Subrahmanyam; WO2015/198108; (2015); (A1) English, View in Reaxys 3 of 8
Melting Point [°C]
172 - 174
Solvent (Melting Point)
acetone
Location
Paragraph 053
Patent; EMBIO LIMITED; JOSHI, Sunil Vaman; BUTALA, Minal Madhukar; GOLLAPUDY, Subrahmanyam; WO2015/198108; (2015); (A1) English, View in Reaxys 4 of 8
Melting Point [°C]
171 - 172
Patent; Emmellen Biotech Pharmaceuticals Limited; US2009/112025; (2009); (A1) English, View in Reaxys 5 of 8
Melting Point [°C]
173
Patent; EMMELLEN BIOTECH PHARMACEUTICALS LIMITED; WO2005/100299; (2005); (A1) English, View in Reaxys; Wolfes; Archiv der Pharmazie (Weinheim, Germany); (1930); p. 328, View in Reaxys 6 of 8
Melting Point [°C]
172.8
Li, Z. Jane; Zell, Mark T.; Munson, Eric J.; Grant, David J. W.; Journal of Pharmaceutical Sciences; vol. 88; nb. 3; (1999); p. 337 - 346, View in Reaxys; Jane Li; Ojala, William H.; Grant, David J. W.; Journal of Pharmaceutical Sciences; vol. 90; nb. 10; (2001); p. 1523 - 1539, View in Reaxys 7 of 8
Melting Point [°C]
171 - 172
Solvent (Melting Point)
ethanol
Kanao; Chemische Berichte; vol. 63; (1930); p. 97, View in Reaxys; Nagai; Kanao; Justus Liebigs Annalen der Chemie; vol. 470; (1929); p. 174; Chem. Zentralbl.; vol. 99; nb. II; (1928); p. 2553, View in Reaxys 8 of 8
Melting Point [°C]
174 - 175
Solvent (Melting Point)
propan-2-ol
Patent; I.G. Farbenind.; DE599433; (1930), View in Reaxys; Patent; I.G. Farbenind.; DE587586; (1930); Fortschr. Teerfarbenfabr. Verw. Industriezweige; vol. 20; p. 963 21 961, View in Reaxys Density (1) 1 of 1
Density [g·cm-3]
1.19
Type (Density)
crystallographic
Egli, Martin; Dobler, Max; Helvetica Chimica Acta; vol. 72; (1989); p. 1151 - 1157, View in Reaxys Association (MCS) (6) 1 of 6
Description (Association Stability constant of the complex with ... (MCS))
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2017-11-08 16:29:18
Solvent (Association (MCS))
D2O
Temperature (Association (MCS)) [°C]
25
Partner (Association (MCS))
5,11,17,23-tetrakis(dihydroxyphosphoryl)-25,26,27,28-tetrapropoxycalix[4]arene
Witt, Dariusz; Dziemidowicz, Joanna; Rachon, Janusz; Heteroatom Chemistry; vol. 15; nb. 2; (2004); p. 155 161, View in Reaxys 2 of 6
Description (Association Stability constant of the complex with ... (MCS)) Solvent (Association (MCS))
D2O
Temperature (Association (MCS)) [°C]
25
Partner (Association (MCS))
5,11,17,23-tetrakis-(hydroxymethoxyphosphoryl)-25,26,27,28-tetrapropoxycalix[4]arene tetralithium salt
Witt, Dariusz; Dziemidowicz, Joanna; Rachon, Janusz; Heteroatom Chemistry; vol. 15; nb. 2; (2004); p. 155 161, View in Reaxys 3 of 6
Description (Association UV/VIS spectrum of the complex (MCS)) Solvent (Association (MCS))
aq. phosphate buffer; methanol
Partner (Association (MCS))
1,2-dihydroxy-9,10-anthracenedione
Shama; Amin; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 60; nb. 8-9; (2004); p. 1769 - 1774, View in Reaxys 4 of 6
Description (Association UV/VIS spectrum of the complex (MCS)) Solvent (Association (MCS))
aq. phosphate buffer; methanol
Partner (Association (MCS))
Alizarin S
Shama; Amin; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 60; nb. 8-9; (2004); p. 1769 - 1774, View in Reaxys 5 of 6
Description (Association UV/VIS spectrum of the complex (MCS)) Solvent (Association (MCS))
aq. phosphate buffer
Partner (Association (MCS))
alizarin yellow G
Shama; Amin; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 60; nb. 8-9; (2004); p. 1769 - 1774, View in Reaxys 6 of 6
Description (Association UV/VIS spectrum of the complex (MCS)) Solvent (Association (MCS))
aq. phosphate buffer
Partner (Association (MCS))
1,2,5,8-tetrahydroxy-anthraquinone
Shama; Amin; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 60; nb. 8-9; (2004); p. 1769 - 1774, View in Reaxys Crystal Phase (1) Description (Crys- Comment (Crystal References tal Phase) Phase)
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Crystal structure determination
β=107.5 grad, a=8.46 Angstroem, b=10.33 Angstroem, c=12.57 Angstroem, n=4.; Method of determination: X-ray Diffraction
Egli, Martin; Dobler, Max; Helvetica Chimica Acta; vol. 72; (1989); p. 1151 - 1157, View in Reaxys
Crystal Property Description (3) Colour & Other Location Properties colourless
References
supporting information
Lalwani, Komal G.; Sudalai, Arumugam; Tetrahedron Letters; vol. 56; nb. 46; (2015); p. 6488 - 6490, View in Reaxys
white
Patent; KANEKA CORPORATION; EP1512677; (2005); (A1) English, View in Reaxys
Tafeln
Kanao; Chemische Berichte; vol. 63; (1930); p. 97, View in Reaxys; Nagai; Kanao; Justus Liebigs Annalen der Chemie; vol. 470; (1929); p. 174; Chem. Zentralbl.; vol. 99; nb. II; (1928); p. 2553, View in Reaxys
Crystal System (1) Crystal System References monoclinic
Egli, Martin; Dobler, Max; Helvetica Chimica Acta; vol. 72; (1989); p. 1151 - 1157, View in Reaxys
Enthalpy of Fusion (2) Enthalpy of FuReferences sion [Jmol-1] 20264.1
Jane Li; Ojala, William H.; Grant, David J. W.; Journal of Pharmaceutical Sciences; vol. 90; nb. 10; (2001); p. 1523 - 1539, View in Reaxys
20259.9
Li, Z. Jane; Zell, Mark T.; Munson, Eric J.; Grant, David J. W.; Journal of Pharmaceutical Sciences; vol. 88; nb. 3; (1999); p. 337 - 346, View in Reaxys
Interatomic Distances and Angles (1) Description References Interatomic distances and angles
Egli, Martin; Dobler, Max; Helvetica Chimica Acta; vol. 72; (1989); p. 1151 - 1157, View in Reaxys
Mutarotation (3) 1 of 3
Type (Mutarotation)
[alpha]
Concentration (Mutarotation)
c=2
Solvent (Mutarotation)
H2O
Mutarotation [deg]
-33.7
Wavelength (Mutarotation) [nm]
589
Temperature (Mutarotation) [°C]
20
Kanao; Chemische Berichte; vol. 63; (1930); p. 97, View in Reaxys 2 of 3
Type (Mutarotation)
[alpha]
Concentration (Mutarotation)
p=7
Solvent (Mutarotation)
H2O
Mutarotation [deg]
-33.1
Wavelength (Mutarotation) [nm]
589
Temperature (Mutarotation) [°C]
20
Wolfes; Archiv der Pharmazie (Weinheim, Germany); (1930); p. 328, View in Reaxys
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3 of 3
Type (Mutarotation)
[alpha]
Concentration (Mutarotation)
p=3.3
Solvent (Mutarotation)
H2O
Mutarotation [deg]
-33.3
Wavelength (Mutarotation) [nm]
589
Temperature (Mutarotation) [°C]
20
Nagai; Kanao; Justus Liebigs Annalen der Chemie; vol. 470; (1929); p. 174; Chem. Zentralbl.; vol. 99; nb. II; (1928); p. 2553, View in Reaxys Optical Rotatory Power (11) 1 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
1.5 g/100ml
Solvent (Optical Rotatory Power)
water
Optical Rotatory Power [deg]
-32.3
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
25
Location
supporting information
Lalwani, Komal G.; Sudalai, Arumugam; Tetrahedron Letters; vol. 56; nb. 46; (2015); p. 6488 - 6490, View in Reaxys 2 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
5 p(g/100g solution)
Solvent (Optical Rotatory Power)
water
Optical Rotatory Power [deg]
-32.5
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
25
Patent; Emmellen Biotech Pharmaceuticals Limited; US2009/112025; (2009); (A1) English, View in Reaxys 3 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
5 g/100ml
Solvent (Optical Rotatory Power)
water
Optical Rotatory Power [deg]
-33.8
Wavelength (Optical Ro- 589 tatory Power) [nm] Patent; EMMELLEN BIOTECH PHARMACEUTICALS LIMITED; WO2005/100299; (2005); (A1) English, 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.
6/11
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4 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
0.8 g/100ml
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
-26.58
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
25
Effenberger, Franz; Gutterer, Beate; Ziegler, Thomas; Liebigs Annalen der Chemie; nb. 3; (1991); p. 269 - 273, View in Reaxys 5 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
0.95 g/100ml
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
-34.7
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
20
Noe, Christian R.; Knollmueller, Max; Goestl, Georg; Gaertner, Peter; Monatshefte fuer Chemie; vol. 122; nb. 4; (1991); p. 283 - 290, View in Reaxys 6 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
1 g/100ml
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
-33.6
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
20
Brussee; Dofferhoff; Kruse; Van der Gen; Tetrahedron; vol. 46; nb. 5; (1990); p. 1653 - 1658, View in Reaxys 7 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
7.0 g/100ml
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
33.4
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
23
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Brimble, Margaret A.; Australian Journal of Chemistry; vol. 43; nb. 6; (1990); p. 1035 - 1046, View in Reaxys 8 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
3.0 g/100ml
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
-33.8
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
23
Grunewald; Ye; Journal of Medicinal Chemistry; vol. 31; nb. 10; (1988); p. 1984 - 1986, View in Reaxys 9 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
1 g/100ml
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
-32.7
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
20
Berrang; Lewin; Carroll; Journal of Organic Chemistry; vol. 47; nb. 13; (1982); p. 2643 - 2647, View in Reaxys 10 of 11
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
c=5
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
-33
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
25
Takamatsu; Yakugaku Zasshi; vol. 76; (1956); p. 1227; Chem.Abstr.; (1957); p. 4304, View in Reaxys 11 of 11
Type (Optical Rotatory Power)
[alpha]
Solvent (Optical Rotatory Power)
H2O
Optical Rotatory Power [deg]
-32.6
Wavelength (Optical Ro- 589 tatory Power) [nm] Temperature (Optical Rotatory Power) [°C]
20
Patent; I.G. Farbenind.; DE599433; (1930), View in Reaxys; Patent; I.G. Farbenind.; DE587586; (1930); Fortschr. Teerfarbenfabr. Verw. Industriezweige; vol. 20; p. 963 21 961, View in Reaxys
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Space Group (1) Space Group
References
4
Egli, Martin; Dobler, Max; Helvetica Chimica Acta; vol. 72; (1989); p. 1151 - 1157, View in Reaxys
NMR Spectroscopy (12) 1 of 12
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- water-d2 scopy) Frequency (NMR Spectroscopy) [MHz]
200
Location
supporting information
Lalwani, Komal G.; Sudalai, Arumugam; Tetrahedron Letters; vol. 56; nb. 46; (2015); p. 6488 - 6490, View in Reaxys 2 of 12
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- water-d2 scopy) Frequency (NMR Spectroscopy) [MHz]
50
Location
supporting information
Lalwani, Komal G.; Sudalai, Arumugam; Tetrahedron Letters; vol. 56; nb. 46; (2015); p. 6488 - 6490, View in Reaxys 3 of 12
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- dimethyl sulfoxide scopy) Frequency (NMR Spectroscopy) [MHz]
400
Original Text (NMR Spectroscopy)
1H-NMR (DMSO, 400 MHz/ppm): δ 0.98 (3H, d), 5.02 (1H, s), 5.98 (1H, s), 7.26-7.36 (5H, m), 8.17 (3H, brs)
Comment (NMR Spectroscopy)
Signals given
Patent; KANEKA CORPORATION; EP1512677; (2005); (A1) English, View in Reaxys 4 of 12
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- solid scopy) Frequency (NMR Spectroscopy) [MHz]
75.743
Li, Z. Jane; Zell, Mark T.; Munson, Eric J.; Grant, David J. W.; Journal of Pharmaceutical Sciences; vol. 88; nb. 3; (1999); p. 337 - 346, View in Reaxys 5 of 12
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
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Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]
270
Colman, Bob; De Sousa, Simon E.; O'Brien, Peter; Towers, Timothy D.; Watson, Will; Tetrahedron Asymmetry; vol. 10; nb. 21; (1999); p. 4175 - 4182, View in Reaxys 6 of 12
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]
270
Colman, Bob; De Sousa, Simon E.; O'Brien, Peter; Towers, Timothy D.; Watson, Will; Tetrahedron Asymmetry; vol. 10; nb. 21; (1999); p. 4175 - 4182, View in Reaxys 7 of 12
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]
67.9
Colman, Bob; De Sousa, Simon E.; O'Brien, Peter; Towers, Timothy D.; Watson, Will; Tetrahedron Asymmetry; vol. 10; nb. 21; (1999); p. 4175 - 4182, View in Reaxys 8 of 12
Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Comment (NMR Spectroscopy)
1H-1H
Effenberger, Franz; Gutterer, Beate; Ziegler, Thomas; Liebigs Annalen der Chemie; nb. 3; (1991); p. 269 - 273, View in Reaxys 9 of 12
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Effenberger, Franz; Gutterer, Beate; Ziegler, Thomas; Liebigs Annalen der Chemie; nb. 3; (1991); p. 269 - 273, View in Reaxys 10 of 12
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- D2O scopy) Brussee; Dofferhoff; Kruse; Van der Gen; Tetrahedron; vol. 46; nb. 5; (1990); p. 1653 - 1658, View in Reaxys; Grue-Sorensen; Spenser; Canadian Journal of Chemistry; vol. 67; nb. 6; (1989); p. 998 - 1009, View in Reaxys 11 of 12
Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- D2O scopy)
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Comment (NMR Spectroscopy)
1H-1H. Solvent(s): further solvent(s)
Brussee; Dofferhoff; Kruse; Van der Gen; Tetrahedron; vol. 46; nb. 5; (1990); p. 1653 - 1658, View in Reaxys 12 of 12
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- D2O; various solvent(s) scopy) Brussee; Dofferhoff; Kruse; Van der Gen; Tetrahedron; vol. 46; nb. 5; (1990); p. 1653 - 1658, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
KBr
Comment (IR Spectroscopy)
3380 - 701 cm**(-1)
Brussee; Dofferhoff; Kruse; Van der Gen; Tetrahedron; vol. 46; nb. 5; (1990); p. 1653 - 1658, View in Reaxys Mass Spectrometry (1) Description (Mass Location Spectrometry) high resolution mass spectrometry (HRMS); electrospray ionisation (ESI); spectrum
supporting information
References Lalwani, Komal G.; Sudalai, Arumugam; Tetrahedron Letters; vol. 56; nb. 46; (2015); p. 6488 - 6490, View in Reaxys
Medchem (1) 1 of 1
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
Bioassay Details
Effect : |transport Bioassay : Ki,cl,NMeN=contraluminal apparent Ki against N1-methylnicotinamide (NMEN), Ki,l,choline=luminal apparent Ki against choline, Ki,l,MPP=luminal apparent Ki against MPP, 3H-NMeN and 14C-inulin (0.01 mM) used as volume and/or space in vitro; kidney capsules (proximal tubule) from rats (180-200 g); luminal stop flow tubular microperfusion method; 37 degC; title comp. and 3H-methyl-4-phenylpyridinium (MPP) (0.01 mM) or 3H-choline+ (0.01 mM) applied in HCO3- Ringer's
Biological Species/NCBI Rattus norvegicus ID Substance RN
3566552View in Reaxys
Substance Name
1476236
Qualitative Results
Ki,cl,NmeN=2.4 mM; Ki,l,MPP=15.0 mM; Ki,l,choline=19.1 mM
Measurement Parameter
Qualitative
Somogyi, Andrew A.; Rumrich, Gerhard; Fritzsch, Guenter; Ullrich, Karl J.; Journal of Pharmacology and Experimental Therapeutics; vol. 278; nb. 1; (1996); p. 31 - 36, View in Reaxys
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