4-(naphthalen-1-yl)-4-oxobutanoic acid

• ChemBase ID: 176028
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(C(=O)CCC(=O)O)cccc2c1cccc2
• Canonical SMILES: OC(=O)CCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)
• InChIKey: YNEXYDHOGAIPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(naphthalen-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(1-naphthyl)-4-oxobutanoic acid; 3-(1-Naphthoyl)-propionic Acid; 4-(Naphthalen-1-yl)-4-oxobutanoic Acid; 4-(1-Naphthyl)-4-oxobutanoic Acid; NSC 408067.; γ-Oxo-1-naphthalenebutanoic Acid; 4-Naphthalen-1-yl-4-oxo-butyric acid

Database IDs

• CAS Number: 4653-13-8
• MDL Number: MFCD00086599
• PubChem SID: 164231938
• PubChem CID: 277786

CALCULATED PROPERTIES

• Acid pKa: 4.442537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2527604
• LogD (pH = 7.4): -0.50961906
• Log P: 2.3452327
• Molar Refractivity: 63.8043 cm^3
• Polarizability: 25.767313 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%; 98%