7-chloro-8-methyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25624
• Molecular Formular: C16H11ClN2O2
• Molecular Mass: 298.72374
• Monoisotopic Mass: 298.05090528
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccncc1
• InChI: InChI=1S/C16H11ClN2O2/c1-9-13(17)3-2-11-12(16(20)21)8-14(19-15(9)11)10-4-6-18-7-5-10/h2-8H,1H3,(H,20,21)
• InChIKey: CFKNJONHEVWXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-8-methyl-2-pyridin-4-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 588696-85-9
• MDL Number: MFCD03421953
• PubChem SID: 160988931
• PubChem CID: 3834411

CALCULATED PROPERTIES

• Acid pKa: 3.4332333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8983859
• LogD (pH = 7.4): 0.4150605
• Log P: 2.872093
• Molar Refractivity: 79.6888 cm^3
• Polarizability: 32.96246 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false