2-hydroxy-3-phenylbutanoic acid

• ChemBase ID: 268883
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(C(c1ccccc1)C)O)O
• Canonical SMILES: CC(C(C(=O)O)O)c1ccccc1
• InChI: InChI=1S/C10H12O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9,11H,1H3,(H,12,13)
• InChIKey: QLCVGHRWKIOGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-phenylbutanoic acid
• IUPAC Traditional name: 2-hydroxy-3-phenylbutanoic acid
• Synonyms: 2-hydroxy-3-phenylbutanoic acid

Database IDs

• MDL Number: MFCD14622119
• PubChem SID: 164324793
• PubChem CID: 22949998

CALCULATED PROPERTIES

• Acid pKa: 4.099126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13489258
• LogD (pH = 7.4): -1.5500188
• Log P: 1.5494697
• Molar Refractivity: 47.9304 cm^3
• Polarizability: 18.832827 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.083

Product Information

• Purity: 95%