7-chloro-8-methyl-2-(2-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25529
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C18H14ClNO2/c1-10-5-3-4-6-12(10)16-9-14(18(21)22)13-7-8-15(19)11(2)17(13)20-16/h3-9H,1-2H3,(H,21,22)
• InChIKey: MDCMKCMQYMPSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(2-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-(2-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-8-methyl-2-(2-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422098
• PubChem SID: 160988836
• PubChem CID: 3926475

CALCULATED PROPERTIES

• Acid pKa: 3.5794308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.536417
• LogD (pH = 7.4): 2.1020498
• Log P: 5.4524465
• Molar Refractivity: 86.8869 cm^3
• Polarizability: 35.646248 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false