3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 261452
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: C(=O)(CCc1cc2c(cc1)cccc2)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,14,15)
• InChIKey: IZOYTDIICIICBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(naphthalen-2-yl)propanoic acid
• Synonyms: 3-(naphthalen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD00092742
• PubChem SID: 164317362
• PubChem CID: 238676

CALCULATED PROPERTIES

• Acid pKa: 4.872981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3265324
• LogD (pH = 7.4): 0.55790275
• Log P: 3.0450394
• Molar Refractivity: 58.4168 cm^3
• Polarizability: 23.900934 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.077

Product Information

• Purity: 95%