7-chloro-4-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 16490
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c12c(c(cnc1cc(cc2)Cl)C(=O)O)OC
• Canonical SMILES: COc1c(cnc2c1ccc(c2)Cl)C(=O)O
• InChI: InChI=1S/C11H8ClNO3/c1-16-10-7-3-2-6(12)4-9(7)13-5-8(10)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: QEXJTULRRRAXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-4-methoxyquinoline-3-carboxylic acid
• Synonyms: 7-Chloro-4-methoxy-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD00454302
• PubChem SID: 160979797
• PubChem CID: 3131842

CALCULATED PROPERTIES

• Acid pKa: 2.7881184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0649889
• LogD (pH = 7.4): -0.57422155
• Log P: 1.500518
• Molar Refractivity: 58.5035 cm^3
• Polarizability: 23.678646 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false