4-(diethylamino)but-2-yn-1-yl 2-(2H11)cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

• ChemBase ID: 175904
• Molecular Formular: C22H32ClNO3
• Molecular Mass: 393.94738
• Monoisotopic Mass: 393.20707157
• SMILES: C(c1ccccc1)(C(=O)OCC#CCN(CC)CC)(C1CCCCC1)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-(^2H₁₁)cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
• IUPAC Traditional name: 4-(diethylamino)but-2-yn-1-yl 2-(^2H₁₁)cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride
• Synonyms: α-Phenylcyclohexane-d11-glycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride; Cystrin-d11; Ditropan-d11; Dridase-d11; Kentera-d11; Oxybutynin-d11 Chloride

Database IDs

• PubChem SID: 164231814
• PubChem CID: 45040170

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: 40.874035 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 122-124°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O868527

An inhibitor of proliferation and supresses gene expression in bladder smooth muscle cells.

REFERENCES

• Park, J.M., et al.: J. Urol., 162, 1110 (1999)
• Watson, M., et al.: Brit. J. Pharmacol., 127, 590 (1999)