methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 173491
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C(c1ccccc1)(C(=O)OC)(C1CCCCC1)O
• Canonical SMILES: COC(=O)C(c1ccccc1)(C1CCCCC1)O
• InChI: InChI=1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3
• InChIKey: SPTZOODMHSABLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• Synonyms: α-Cyclohexyl-α-hydroxybenzeneacetic Acid Methyl Ester; α-Phenylcyclohexaneglycolic Acid Methyl Ester; Methyl 2-Hydroxy-2-cyclohexyl-2-phenylacetate; Methyl Cyclohexylphenylglycolate; Methyl α-Cyclohexyl-α-phenylglycolate; Methyl α-Cyclohexylmandelate; Methyl 2-Cyclohexyl-2-hydroxyphenylacetate

Database IDs

• CAS Number: 10399-13-0
• PubChem SID: 164229401
• PubChem CID: 112035

CALCULATED PROPERTIES

• Acid pKa: 11.5376835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2319705
• LogD (pH = 7.4): 3.2319393
• Log P: 3.2319708
• Molar Refractivity: 69.1826 cm^3
• Polarizability: 27.548761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Hexane
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - M294645

Methyl 2-Cyclohexyl-2-hydroxyphenylacetate is an impurity of Oxybutynin (O868525).

REFERENCES

• Bitar, Y., et al.: J. Pharm. Biomed. Anal., 44, 623 (2007)
• Wen, T., et al.: Talanta, 71, 854 (2007)