3-cyclopropaneamidonaphthalene-2-carboxylic acid

• ChemBase ID: 251221
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(c(NC(=O)C2CC2)cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: O=C(C1CC1)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C15H13NO3/c17-14(9-5-6-9)16-13-8-11-4-2-1-3-10(11)7-12(13)15(18)19/h1-4,7-9H,5-6H2,(H,16,17)(H,18,19)
• InChIKey: YKBUHVJCWJNFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamidonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-cyclopropaneamidonaphthalene-2-carboxylic acid
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-2-naphthoic acid

Database IDs

• MDL Number: MFCD07838335
• PubChem SID: 164307131
• PubChem CID: 7131662

CALCULATED PROPERTIES

• Acid pKa: 3.470627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2679169
• LogD (pH = 7.4): -0.09613938
• Log P: 3.287812
• Molar Refractivity: 72.0266 cm^3
• Polarizability: 27.98813 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.356

Product Information

• Purity: 95%