3-hydroxy-3-phenylbutanoic acid

• ChemBase ID: 248401
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(C(c1ccccc1)(O)C)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1)(O)C
• InChI: InChI=1S/C10H12O3/c1-10(13,7-9(11)12)8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,11,12)
• InChIKey: ZCLPSJAOEAKMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03866912
• PubChem SID: 164304311
• PubChem CID: 10375025

CALCULATED PROPERTIES

• Acid pKa: 4.453992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17924637
• LogD (pH = 7.4): -1.5845693
• Log P: 1.2612358
• Molar Refractivity: 47.9663 cm^3
• Polarizability: 18.828915 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%