2-hydroxy-2-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 276536
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: C(c1c2c(ccc1)cccc2)(C(=O)O)(O)C
• Canonical SMILES: OC(=O)C(c1cccc2c1cccc2)(O)C
• InChI: InChI=1S/C13H12O3/c1-13(16,12(14)15)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,16H,1H3,(H,14,15)
• InChIKey: GASZMNCYHARHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 2-hydroxy-2-(naphthalen-1-yl)propanoic acid
• Synonyms: 2-hydroxy-2-(naphthalen-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD14601983
• PubChem SID: 164332446
• PubChem CID: 240503

CALCULATED PROPERTIES

• Acid pKa: 4.0544887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8608348
• LogD (pH = 7.4): -0.80890965
• Log P: 2.3180783
• Molar Refractivity: 59.8673 cm^3
• Polarizability: 24.481735 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%