3-propanamidonaphthalene-2-carboxylic acid

• ChemBase ID: 266937
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(NC(=O)CC)cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: CCC(=O)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-2-13(16)15-12-8-10-6-4-3-5-9(10)7-11(12)14(17)18/h3-8H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: SFLQHOIZDJYLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanamidonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-propanamidonaphthalene-2-carboxylic acid
• Synonyms: 3-propanamidonaphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09050340
• PubChem SID: 164322847
• PubChem CID: 16777873

CALCULATED PROPERTIES

• Acid pKa: 3.4712663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1892703
• LogD (pH = 7.4): -0.17521766
• Log P: 3.2085516
• Molar Refractivity: 69.2543 cm^3
• Polarizability: 26.876 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.531

Product Information

• Purity: 95%