3-acetamidonaphthalene-2-carboxylic acid

• ChemBase ID: 251220
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(c(NC(=O)C)cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: CC(=O)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-8(15)14-12-7-10-5-3-2-4-9(10)6-11(12)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: FHXRDNPWHSTOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-acetamidonaphthalene-2-carboxylic acid
• Synonyms: 3-(acetylamino)-2-naphthoic acid

Database IDs

• CAS Number: 19717-59-0
• MDL Number: MFCD07692303
• PubChem SID: 164307130
• PubChem CID: 7131660

CALCULATED PROPERTIES

• Acid pKa: 3.4718359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4892815
• LogD (pH = 7.4): -0.87559104
• Log P: 2.5080159
• Molar Refractivity: 64.6274 cm^3
• Polarizability: 25.033207 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%