7-chloroquinoline-3-carboxylic acid

• ChemBase ID: 806630
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1(cc2c(cc1)cc(cn2)C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-8-2-1-6-3-7(10(13)14)5-12-9(6)4-8/h1-5H,(H,13,14)
• InChIKey: UFGQWTWQNIGAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloroquinoline-3-carboxylic acid
• Synonyms: 7-CHLOROQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 892874-49-6

CALCULATED PROPERTIES

• Acid pKa: 3.7675202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6293855
• LogD (pH = 7.4): -0.89747113
• Log P: 2.2721996
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.138403 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%