4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(2H5)phenylacetate hydrochloride

• ChemBase ID: 134952
• Molecular Formular: C22H32ClNO3
• Molecular Mass: 393.94738
• Monoisotopic Mass: 393.20707157
• SMILES: c1ccc(cc1)C(C1CCCCC1)(C(=O)OCC#CCN(CC)CC)O.Cl
• Canonical SMILES: CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC.Cl
• InChI: InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H
• InChIKey: SWIJYDAEGSIQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(^2H₅)phenylacetate hydrochloride
• IUPAC Traditional name: 4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(^2H₅)phenylacetate hydrochloride
• Synonyms: Oxybutynin chloride-(phenyl-d5); 盐酸奥昔布宁-苯基-d5

Database IDs

• CAS Number: 1173019-04-9
• MDL Number: MFCD08460925
• PubChem SID: 162229227
• PubChem CID: 71309002

CALCULATED PROPERTIES

• Acid pKa: 11.532723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3698729
• LogD (pH = 7.4): 3.0553124
• Log P: 4.4380755
• Molar Refractivity: 105.2623 cm^3
• Polarizability: 40.897038 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 398.90 by atom % calculation
• Linear Formula: C22D5H26NO3 HCl

DETAILS

Sigma Aldrich - 615463

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.