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1173147-63-1 molecular structure
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4-[(2H5)ethylamino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

ChemBase ID: 134932
Molecular Formular: C20H28ClNO3
Molecular Mass: 365.89422
Monoisotopic Mass: 365.17577144
SMILES and InChIs

SMILES:
CCNCC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl
Canonical SMILES:
CCNCC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl
InChI:
InChI=1S/C20H27NO3.ClH/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18;/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3;1H
InChIKey:
DSWCYTSHCYXHGW-UHFFFAOYSA-N

Cite this record

CBID:134932 http://www.chembase.cn/molecule-134932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2H5)ethylamino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
IUPAC Traditional name
4-[(2H5)ethylamino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
Synonyms
α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-[(Ethyl-d5)amino]-2-butynyl Ester Hydrochloride Salt
rac Desethyl Oxybutynin-d5 Hydrochloride
Desethyloxybutynin chloride-(ethyl-d5)
去乙基氯化奥昔布宁-乙基-d5
CAS Number
1173147-63-1
MDL Number
MFCD08063485
PubChem SID
162229207
PubChem CID
45359056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45359056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.533728  H Acceptors
H Donor LogD (pH = 5.5) 0.60267043 
LogD (pH = 7.4) 1.9653311  Log P 3.6982195 
Molar Refractivity 95.219 cm3 Polarizability 37.187916 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+5 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 369.92 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C20D5H22ClNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 615455 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Toronto Research Chemicals - D289478 external link
A labelled metabolite of the drug Oxybutynin (D289475). Used in the treatment of incontinence.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hughes, K., et al.: Xenobiotica, 22, 859 (1992)
  • • Oki, T., et al.: Biol. Pharm. Bull., 24, 491 (1992)
  • • Fetscher, C., et al.: Br. J. Pharmacol., 136, 64 (1992)
  • • Zobrist, R., et al.: Pharm. Res., 20, 103 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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