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

• ChemBase ID: 59705
• Molecular Formular: C15H9ClN2O2
• Molecular Mass: 284.69716
• Monoisotopic Mass: 284.03525522
• SMILES: c1(c2c(nc(c1)c1ccncc1)cccc2Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1c(Cl)ccc2)c1ccncc1
• InChI: InChI=1S/C15H9ClN2O2/c16-11-2-1-3-12-14(11)10(15(19)20)8-13(18-12)9-4-6-17-7-5-9/h1-8H,(H,19,20)
• InChIKey: RZBYQPUAEAKDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(pyridin-4-yl)quinoline-4-carboxylic acid
• Synonyms: 5-Chloro-2-pyridin-4-ylquinoline-4-carboxylic acid; 5-chloro-2-(pyridin-4-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD11982971
• PubChem SID: 162064468
• PubChem CID: 38999971

CALCULATED PROPERTIES

• Acid pKa: 3.3721418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3257273
• LogD (pH = 7.4): -0.123839654
• Log P: 2.3635838
• Molar Refractivity: 74.6476 cm^3
• Polarizability: 31.20784 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