2-(4-methoxyphenyl)(2H6)propan-2-ol

• ChemBase ID: 160720
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1c(ccc(c1)C(O)(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(O)(C)C
• InChI: InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3
• InChIKey: BFXOWZOXTDBCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)(^2H₆)propan-2-ol
• IUPAC Traditional name: 2-(4-methoxyphenyl)(^2H₆)propan-2-ol
• Synonyms: 2-(4-Methoxyphenyl)propan-2-ol-d6; 4-Methoxy-α,α-dimethylbenzenemethanol-d6; p-Methoxy-α,α-dimethyl-benzyl Alcohol-d6; (p-Methoxyphenyl)dimethylcarbinol-d6; Dimethyl(p-methoxyphenyl)carbinol-d6; 4-Methoxycumyl Alcohol-d6; 2-p-Anisyl-2-propanol

Database IDs

• CAS Number: 7428-99-1
• PubChem SID: 162254855
• PubChem CID: 71313445

CALCULATED PROPERTIES

• Acid pKa: 14.608007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7453765
• LogD (pH = 7.4): 1.7453765
• Log P: 1.7453765
• Molar Refractivity: 48.3941 cm^3
• Polarizability: 18.98281 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A674025

2-p-Anisyl-2-propanol is an intermediate used in the production of Nabilone (N200000).

REFERENCES

• Obach, R., et al.: Drug Metab. Disposition, 29, 1599 (2001)