8-chloroquinoline-3-carboxylic acid

• ChemBase ID: 806631
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1c(c2c(cc1)cc(cn2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cnc2c(c1)cccc2Cl
• InChI: InChI=1S/C10H6ClNO2/c11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h1-5H,(H,13,14)
• InChIKey: MKRMBCSRPJLONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-chloroquinoline-3-carboxylic acid
• Synonyms: 8-CHLOROQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 71082-54-7

CALCULATED PROPERTIES

• Acid pKa: 3.7273986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6137966
• LogD (pH = 7.4): -0.9044098
• Log P: 2.392528
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.16123 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%