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

• ChemBase ID: 25619
• Molecular Formular: C15H9ClN2O2
• Molecular Mass: 284.69716
• Monoisotopic Mass: 284.03525522
• SMILES: n1c2c(c(cc1c1ccncc1)C(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Cl)c1ccncc1
• InChI: InChI=1S/C15H9ClN2O2/c16-12-3-1-2-10-11(15(19)20)8-13(18-14(10)12)9-4-6-17-7-5-9/h1-8H,(H,19,20)
• InChIKey: MAIRAKWMTLFTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667412-53-5
• MDL Number: MFCD03421949
• PubChem SID: 160988926
• PubChem CID: 3857594

CALCULATED PROPERTIES

• Acid pKa: 3.41112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3641983
• LogD (pH = 7.4): -0.10779257
• Log P: 2.3651776
• Molar Refractivity: 74.6476 cm^3
• Polarizability: 31.218822 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