4-[ethyl(propyl)amino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 166238
• Molecular Formular: C23H33NO3
• Molecular Mass: 371.51302
• Monoisotopic Mass: 371.24604392
• SMILES: C(C(=O)OCC#CCN(CC)CCC)(C1CCCCC1)(c1ccccc1)O
• Canonical SMILES: CCCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
• InChI: InChI=1S/C23H33NO3/c1-3-17-24(4-2)18-11-12-19-27-22(25)23(26,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5,7-8,13-14,21,26H,3-4,6,9-10,15-19H2,1-2H3
• InChIKey: MQLQZGCILBTUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[ethyl(propyl)amino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: 4-[ethyl(propyl)amino]but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• Synonyms: α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-(Ethylpropylamino)-2-butyn-1-yl Ester; N-Desethyl-N-propyl Oxybutynin

Database IDs

• CAS Number: 1215677-72-7
• PubChem SID: 162260371
• PubChem CID: 57369330

CALCULATED PROPERTIES

• Acid pKa: 11.533252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7606064
• LogD (pH = 7.4): 3.354847
• Log P: 4.9605975
• Molar Refractivity: 109.7863 cm^3
• Polarizability: 42.717438 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMF
• Apperance: Yellow OIl

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D289500

Oxybutynin impurity.