4-[(naphthalen-1-yl)carbamoyl]butanoic acid

• ChemBase ID: 56125
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(c2ccccc2ccc1)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CCCC(=O)O
• InChI: InChI=1S/C15H15NO3/c17-14(9-4-10-15(18)19)16-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2,(H,16,17)(H,18,19)
• InChIKey: GTPRIMOKYYGGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(naphthalen-1-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(naphthalen-1-yl)carbamoyl]butanoic acid
• Synonyms: 5-(1-Naphthylamino)-5-oxopentanoic acid

Database IDs

• CAS Number: 296275-32-6
• MDL Number: MFCD00033064
• PubChem SID: 162060888
• PubChem CID: 766453

CALCULATED PROPERTIES

• Acid pKa: 4.3556232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2971929
• LogD (pH = 7.4): -0.45194483
• Log P: 2.4698644
• Molar Refractivity: 72.8655 cm^3
• Polarizability: 28.745659 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%