2-[(2,4-dimethylphenyl)amino]quinoline-4-carboxylic acid

• ChemBase ID: 34982
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(C(=O)O)c2c(nc(Nc3c(cc(cc3)C)C)c1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)C)Nc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C18H16N2O2/c1-11-7-8-15(12(2)9-11)19-17-10-14(18(21)22)13-5-3-4-6-16(13)20-17/h3-10H,1-2H3,(H,19,20)(H,21,22)
• InChIKey: DNOGBKFRTQPPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethylphenyl)amino]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[(2,4-dimethylphenyl)amino]quinoline-4-carboxylic acid
• Synonyms: 2-[(2,4-Dimethylphenyl)amino]quinoline-4-carboxylic acid

Database IDs

• CAS Number: 171204-19-6
• MDL Number: MFCD01759759
• PubChem SID: 160998289
• PubChem CID: 3075057

CALCULATED PROPERTIES

• Acid pKa: 4.3220606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6323829
• LogD (pH = 7.4): 1.8929874
• Log P: 4.8497095
• Molar Refractivity: 86.1176 cm^3
• Polarizability: 33.548294 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false