6-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25463
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H12ClNO2/c1-10-4-2-3-5-12(10)16-9-14(17(20)21)13-8-11(18)6-7-15(13)19-16/h2-9H,1H3,(H,20,21)
• InChIKey: XJIIWWXZEKPFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 669726-49-2
• MDL Number: MFCD03420099
• PubChem SID: 160988770
• PubChem CID: 3854181

CALCULATED PROPERTIES

• Acid pKa: 3.5566194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0011003
• LogD (pH = 7.4): 1.5810848
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.875565 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