4-hydroxy-4-phenylbutanoic acid

• ChemBase ID: 18152
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(CCC(c1ccccc1)O)O
• Canonical SMILES: OC(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H12O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
• InChIKey: OGQGIKZPOBBMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-phenylbutanoic acid
• IUPAC Traditional name: 4-hydroxy-4-phenylbutanoic acid
• Synonyms: 4-Hydroxy-4-phenyl-butyric acid

Database IDs

• MDL Number: MFCD00456295
• PubChem SID: 160981459
• PubChem CID: 6483718

CALCULATED PROPERTIES

• Acid pKa: 4.504933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23367661
• LogD (pH = 7.4): -1.5356678
• Log P: 1.2693204
• Molar Refractivity: 48.0831 cm^3
• Polarizability: 18.829407 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false