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

• ChemBase ID: 25633
• Molecular Formular: C15H9ClN2O2
• Molecular Mass: 284.69716
• Monoisotopic Mass: 284.03525522
• SMILES: n1c2c(c(cc1c1ncccc1)C(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Cl)c1ccccn1
• InChI: InChI=1S/C15H9ClN2O2/c16-11-5-3-4-9-10(15(19)20)8-13(18-14(9)11)12-6-1-2-7-17-12/h1-8H,(H,19,20)
• InChIKey: NUYAQQAUIUUNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52413-50-0
• MDL Number: MFCD03421961
• PubChem SID: 160988940
• PubChem CID: 3591098

CALCULATED PROPERTIES

• Acid pKa: 3.6542926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6577806
• LogD (pH = 7.4): 0.23687564
• Log P: 3.2250237
• Molar Refractivity: 74.2756 cm^3
• Polarizability: 31.226307 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