2-hydroxy-4-phenylbutanoic acid

• ChemBase ID: 276458
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(CCc1ccccc1)O)O
• Canonical SMILES: OC(C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
• InChIKey: JNJCEALGCZSIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-phenylbutanoic acid
• IUPAC Traditional name: 2-hydroxy-4-phenylbutanoic acid
• Synonyms: 2-hydroxy-4-phenylbutanoic acid

Database IDs

• MDL Number: MFCD03001752
• PubChem SID: 164332368
• PubChem CID: 193387

CALCULATED PROPERTIES

• Acid pKa: 4.1208735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23522814
• LogD (pH = 7.4): -1.4566362
• Log P: 1.6290655
• Molar Refractivity: 48.0598 cm^3
• Polarizability: 18.833664 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%