N-(2-aminophenyl)quinoline-2-carboxamide

• ChemBase ID: 267808
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: n1c(C(=O)Nc2c(N)cccc2)ccc2c1cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)Nc1ccccc1N
• InChI: InChI=1S/C16H13N3O/c17-12-6-2-4-8-14(12)19-16(20)15-10-9-11-5-1-3-7-13(11)18-15/h1-10H,17H2,(H,19,20)
• InChIKey: UQVBAFWDZDTIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)quinoline-2-carboxamide
• Synonyms: N-(2-aminophenyl)quinoline-2-carboxamide

Database IDs

• MDL Number: MFCD09736231
• PubChem SID: 164323718
• PubChem CID: 16789465

CALCULATED PROPERTIES

• Acid pKa: 11.203741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7772706
• LogD (pH = 7.4): 2.7796137
• Log P: 2.7797096
• Molar Refractivity: 79.8412 cm^3
• Polarizability: 30.738758 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.404

Product Information

• Purity: 95%