4-(1,2-dihydroxy-2-phenylethyl)benzoic acid

• ChemBase ID: 216275
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(c1ccc(C(C(c2ccccc2)O)O)cc1)O
• Canonical SMILES: OC(C(c1ccccc1)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14O4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9,13-14,16-17H,(H,18,19)
• InChIKey: KLYIEQHUHIVICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-dihydroxy-2-phenylethyl)benzoic acid
• IUPAC Traditional name: 4-(1,2-dihydroxy-2-phenylethyl)benzoic acid

Database IDs

• PubChem SID: 164272185
• PubChem CID: 16406672

CALCULATED PROPERTIES

• Acid pKa: 4.0621605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.56748253
• LogD (pH = 7.4): -1.1049552
• Log P: 2.0173843
• Molar Refractivity: 70.3754 cm^3
• Polarizability: 27.16143 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds