2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid

• ChemBase ID: 51513
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: C(C(c1ccccc1)(c1ccccc1)OC)(C(=O)O)O
• Canonical SMILES: COC(C(C(=O)O)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16O4/c1-20-16(14(17)15(18)19,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14,17H,1H3,(H,18,19)
• InChIKey: RQJWOLFMWKZKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid
• IUPAC Traditional name: 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid
• Synonyms: 2-Hydroxy-3-methoxy-3,3-diphenylpropanoic acid

Database IDs

• CAS Number: 178306-51-9
• MDL Number: MFCD13152279
• PubChem SID: 162056276
• PubChem CID: 9881947

CALCULATED PROPERTIES

• Acid pKa: 3.8647404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77845204
• LogD (pH = 7.4): -0.8133024
• Log P: 2.4181495
• Molar Refractivity: 74.1207 cm^3
• Polarizability: 29.09948 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >95°C(dec); dec > 95 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%