2-hydroxy-3-(4-methylphenyl)butanoic acid

• ChemBase ID: 285332
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(C(c1ccc(cc1)C)C)O)O
• Canonical SMILES: CC(C(C(=O)O)O)c1ccc(cc1)C
• InChI: InChI=1S/C11H14O3/c1-7-3-5-9(6-4-7)8(2)10(12)11(13)14/h3-6,8,10,12H,1-2H3,(H,13,14)
• InChIKey: OIRVHNSYMGLIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(4-methylphenyl)butanoic acid
• IUPAC Traditional name: 2-hydroxy-3-(4-methylphenyl)butanoic acid
• Synonyms: 2-hydroxy-3-(4-methylphenyl)butanoic acid

Database IDs

• MDL Number: MFCD20731239
• PubChem SID: 180670863
• PubChem CID: 56828140

CALCULATED PROPERTIES

• Acid pKa: 4.2116857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75525856
• LogD (pH = 7.4): -0.96258056
• Log P: 2.062891
• Molar Refractivity: 52.9716 cm^3
• Polarizability: 20.593573 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%