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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1173147-63-1
• MDL Number: MFCD08063485
• PubChem SID: 162229207
• PubChem CID: 45359056

CALCULATED PROPERTIES

• Acid pKa: 11.533728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60267043
• LogD (pH = 7.4): 1.9653311
• Log P: 3.6982195
• Molar Refractivity: 95.219 cm^3
• Polarizability: 37.187916 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 369.92 by atom % calculation
• Empirical Formula (Hill Notation): C20D5H22ClNO3

DETAILS

Sigma Aldrich - 615455

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

A labelled metabolite of the drug Oxybutynin (D289475). Used in the treatment of incontinence.

REFERENCES

• 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)