4-(naphthalen-2-yl)-4-oxobutanoic acid

• ChemBase ID: 250534
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(cc2c(cc1)cccc2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H12O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,16,17)
• InChIKey: GZKLCZIMSAHQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(naphthalen-2-yl)-4-oxobutanoic acid
• Synonyms: 4-(2-naphthyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 1590-22-3
• MDL Number: MFCD00090143
• PubChem SID: 164306444
• PubChem CID: 220004

CALCULATED PROPERTIES

• Acid pKa: 4.345283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1629484
• LogD (pH = 7.4): -0.58433443
• Log P: 2.3452327
• Molar Refractivity: 63.8043 cm^3
• Polarizability: 25.764912 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%