2-hydroxy-2-methyl-3-phenylpropanoic acid

• ChemBase ID: 279323
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(C(=O)O)(Cc1ccccc1)(O)C
• Canonical SMILES: OC(=O)C(Cc1ccccc1)(O)C
• InChI: InChI=1S/C10H12O3/c1-10(13,9(11)12)7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,11,12)
• InChIKey: IBIBMVNOBCIJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052529
• PubChem SID: 164335233
• PubChem CID: 3262454

CALCULATED PROPERTIES

• Acid pKa: 4.06374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16887231
• LogD (pH = 7.4): -1.5041146
• Log P: 1.6172627
• Molar Refractivity: 48.1721 cm^3
• Polarizability: 18.833218 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%