2-(4-aminophenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 57037
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)N)C(=O)O)C
• Canonical SMILES: Nc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C17H14N2O2/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(18)6-4-11/h2-9H,18H2,1H3,(H,20,21)
• InChIKey: GUTTZAVDCVHQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-aminophenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Aminophenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03946091
• PubChem SID: 162061800
• PubChem CID: 4466568

CALCULATED PROPERTIES

• Acid pKa: 3.8781533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5944703
• LogD (pH = 7.4): 0.15892236
• Log P: 2.8184552
• Molar Refractivity: 81.7413 cm^3
• Polarizability: 33.186802 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false