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123931-31-7 molecular structure
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(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile hydrochloride

ChemBase ID: 175734
Molecular Formular: C26H37ClN2O4
Molecular Mass: 477.03598
Monoisotopic Mass: 476.24418535
SMILES and InChIs

SMILES:
c1(c(ccc(c1)[C@](CCCNCCc1ccc(c(c1)OC)OC)(C(C)C)C#N)OC)OC.Cl
Canonical SMILES:
COc1ccc(cc1OC)CCNCCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N.Cl
InChI:
InChI=1S/C26H36N2O4.ClH/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5;/h8-11,16-17,19,28H,7,12-15H2,1-6H3;1H/t26-;/m0./s1
InChIKey:
OEAFTRIDBHSJDC-SNYZSRNZSA-N

Cite this record

CBID:175734 http://www.chembase.cn/molecule-175734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile hydrochloride
IUPAC Traditional name
(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-isopropylpentanenitrile hydrochloride
Synonyms
(αS)-α-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-α-(1-methylethyl)-benzeneacetonitrile Hydrochloride
(S)-Norverapamil Hydrochloride
(S)-(-)-Nor Verapamil Hydrochloride
(αR)-α-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-α-(1-methylethyl)-benzeneacetonitrile Hydrochloride
(R)-Norverapamil Hydrochloride
(R)-(+)-Nor Verapamil Hydrochloride
CAS Number
123931-31-7
123932-43-4
PubChem SID
164231644
PubChem CID
46782602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46782602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4302044  LogD (pH = 7.4) 1.9285427 
Log P 4.6601377  Molar Refractivity 127.3532 cm3
Polarizability 49.69834 Å3 Polar Surface Area 72.74 Å2
Rotatable Bonds 13  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
MeOH expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
White to Off-White Solid expand Show data source
Melting Point
131-133°C expand Show data source
74-76°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Hygroscopic expand Show data source
TBD expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N877491 external link
The metabolite of (S)-Verapamil.
Toronto Research Chemicals - N877490 external link
The chiral metabolite of Verapamil.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mutlib, A.E., et al.: The Journal of Pharm. & Exp. Therapeutics, 252, 2, 593 (1989)
  • • Mutlib, A.E., et al.: The Journal of Pharm. & Exp. Therapeutics, 252, 2, 593 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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