(2S)-1-(3,4-dimethoxyphenyl)propan-2-ol

• ChemBase ID: 293895
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: C[C@H](O)Cc1ccc(OC)c(OC)c1
• Canonical SMILES: COc1cc(ccc1OC)C[C@@H](O)C
• InChI: InChI=1S/C11H16O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8,12H,6H2,1-3H3/t8-/m0/s1
• InChIKey: KWJDGWGMDAQESJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3,4-dimethoxyphenyl)propan-2-ol
• IUPAC Traditional name: (2S)-1-(3,4-dimethoxyphenyl)propan-2-ol
• Synonyms: (S)-1-(3,4-Dimethoxyphenyl)propan-2-ol

Database IDs

• CAS Number: 161121-02-4
• PubChem SID: 180679426
• PubChem CID: 10198066

CALCULATED PROPERTIES

• Acid pKa: 15.562571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5957898
• LogD (pH = 7.4): 1.5957898
• Log P: 1.5957898
• Molar Refractivity: 54.9741 cm^3
• Polarizability: 21.42933 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%