2-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 236426
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1(cc2c(cc1)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C13H12O2/c1-9(13(14)15)11-7-6-10-4-2-3-5-12(10)8-11/h2-9H,1H3,(H,14,15)
• InChIKey: DKVIPUUJSKIQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11036899
• PubChem SID: 164292336
• PubChem CID: 13147846

CALCULATED PROPERTIES

• Acid pKa: 4.742572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3167937
• LogD (pH = 7.4): 0.5397883
• Log P: 3.1434572
• Molar Refractivity: 58.3903 cm^3
• Polarizability: 23.899189 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.897

Product Information

• Purity: 95%