Home > Compound List > Compound details
81039-77-2 molecular structure
click picture or here to close

4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

ChemBase ID: 166233
Molecular Formular: C20H28ClNO3
Molecular Mass: 365.89422
Monoisotopic Mass: 365.17577144
SMILES and InChIs

SMILES:
C1CCCC(C1)C(C(=O)OCC#CCNCC)(O)c1ccccc1.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:166233 http://www.chembase.cn/molecule-166233.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
IUPAC Traditional name
4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
Synonyms
α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-(Ethylamino)-2-butynyl Ester Hydrochloride Salt
rac Desethyl Oxybutynin Hydrochloride
(αR)-α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-(Ethylamino)-2-butyn-1-yl Ester Hydrochloride
(R)-N-Desethyl Oxybutynin Hydrochloride
(αS)-α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-(Ethylamino)-2-butyn-1-yl Ester Hydrochloride
(S)-N-Desethyl Oxybutynin Hydrochloride
CAS Number
81039-77-2
181647-14-3
181647-12-1
PubChem SID
162260366
PubChem CID
9842085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9842085 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)
Solubility
Chloroform expand Show data source
Dimethyl Sulfoxide expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White expand Show data source
White to Off-White Solid expand Show data source
Melting Point
136-138°C expand Show data source
155-157°C expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D289465 external link
(R)-Metabolite of the drug Oxybutynin. Used in the treatmentment of incontinence.
Toronto Research Chemicals - D289475 external link
A metabolite of the drug Oxybutynin. Used in the treatmentment of incontinence.
Toronto Research Chemicals - D289470 external link
(S)-Metabolite of the drug Oxybutynin. Used in the treatmentment of incontinence.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ehlert, F., et al.: Life Sci., 74, 355 (2003)
  • • Matsui-Sakata, A., et al.: Drug Metab. Pharmacokinet., 20, 187 (2003)
  • • Hegde, S., et al.: Br. J. Pharmacol., 147, S80 (2003)
  • • Tashiro, M., et al.: Br. J. Clin. Pharmacol., 61, 16 (2003)
  • • 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)
  • • Ehlert, F., et al.: Life Sci., 74, 355 (2003)
  • • Matsui-Sakata, A., et al.: Drug Metab. Pharmacokinet., 20, 187 (2003)
  • • Hegde, S., et al.: Br. J. Pharmacol., 147, S80 (2003)
  • • Tashiro, M., et al.: Br. J. Clin. Pharmacol., 61, 16 (2003)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle