7-chloro-8-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25631
• Molecular Formular: C16H11ClN2O2
• Molecular Mass: 298.72374
• Monoisotopic Mass: 298.05090528
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1cccnc1
• InChI: InChI=1S/C16H11ClN2O2/c1-9-13(17)5-4-11-12(16(20)21)7-14(19-15(9)11)10-3-2-6-18-8-10/h2-8H,1H3,(H,20,21)
• InChIKey: GJRLWOOMYJFTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-8-methyl-2-pyridin-3-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 588696-83-7
• MDL Number: MFCD03421959
• PubChem SID: 160988938
• PubChem CID: 4339700

CALCULATED PROPERTIES

• Acid pKa: 3.4943664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8998514
• LogD (pH = 7.4): 0.41577783
• Log P: 2.8659632
• Molar Refractivity: 79.6888 cm^3
• Polarizability: 32.964817 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