2-hydroxy-3-methyl-2-phenylbutanoic acid

• ChemBase ID: 286681
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)O)(c1ccccc1)(C(C)C)O
• Canonical SMILES: CC(C(c1ccccc1)(C(=O)O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)11(14,10(12)13)9-6-4-3-5-7-9/h3-8,14H,1-2H3,(H,12,13)
• InChIKey: KWPNNDWNSLBFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00021679
• PubChem SID: 180672212
• PubChem CID: 12296639

CALCULATED PROPERTIES

• Acid pKa: 3.9818666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68919784
• LogD (pH = 7.4): -0.9532825
• Log P: 2.2160966
• Molar Refractivity: 52.4127 cm^3
• Polarizability: 20.664078 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%