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

• ChemBase ID: 25637
• Molecular Formular: C16H11ClN2O2
• Molecular Mass: 298.72374
• Monoisotopic Mass: 298.05090528
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccccn1
• InChI: InChI=1S/C16H11ClN2O2/c1-9-12(17)6-5-10-11(16(20)21)8-14(19-15(9)10)13-4-2-3-7-18-13/h2-8H,1H3,(H,20,21)
• InChIKey: CLNUJZLCVCZKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588696-82-6
• MDL Number: MFCD03421965
• PubChem SID: 160988944
• PubChem CID: 3870415

CALCULATED PROPERTIES

• Acid pKa: 3.6777751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.187224
• LogD (pH = 7.4): 0.75586593
• Log P: 3.7195926
• Molar Refractivity: 79.3168 cm^3
• Polarizability: 32.969788 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