2-(2-chlorophenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25391
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: n1c(cc(c2c1c(ccc2)C)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H12ClNO2/c1-10-5-4-7-11-13(17(20)21)9-15(19-16(10)11)12-6-2-3-8-14(12)18/h2-9H,1H3,(H,20,21)
• InChIKey: KQICKYYIRMWRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorophenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Chlorophenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 107027-38-3
• MDL Number: MFCD03420032
• PubChem SID: 160988698
• PubChem CID: 3378937

CALCULATED PROPERTIES

• Acid pKa: 3.5784233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0214908
• LogD (pH = 7.4): 1.5881039
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.890152 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false