7-chloroquinoline-8-carboxylic acid

• ChemBase ID: 164644
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1(ccc2c(c1C(=O)O)nccc2)Cl
• Canonical SMILES: OC(=O)c1c(Cl)ccc2c1nccc2
• InChI: InChI=1S/C10H6ClNO2/c11-7-4-3-6-2-1-5-12-9(6)8(7)10(13)14/h1-5H,(H,13,14)
• InChIKey: XLHOYRWQJYJQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroquinoline-8-carboxylic acid
• IUPAC Traditional name: 7-chloroquinoline-8-carboxylic acid
• Synonyms: 7-Chloroquinoline-8-carboxylic acid; 7-Chloro-8-quinolinecarboxylic acid

Database IDs

• CAS Number: 87293-44-5
• PubChem SID: 162258779
• PubChem CID: 19026202

CALCULATED PROPERTIES

• Acid pKa: 0.55792207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70818037
• LogD (pH = 7.4): -1.1277518
• Log P: 1.1363076
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.15815 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C380030

7-Chloro-8-quinolinecarboxylic acid is an impurity of Quinclorac (Q670300).