3-(naphthalen-2-ylformamido)propanoic acid

• ChemBase ID: 255122
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(c1cc2c(cc1)cccc2)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H13NO3/c16-13(17)7-8-15-14(18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,15,18)(H,16,17)
• InChIKey: UWCKYMSSNVSTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048521
• PubChem SID: 164311032
• PubChem CID: 16776079

CALCULATED PROPERTIES

• Acid pKa: 4.216556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44900176
• LogD (pH = 7.4): -1.270091
• Log P: 1.752035
• Molar Refractivity: 67.2673 cm^3
• Polarizability: 26.694372 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%