6-chloro-2-(2,4-dimethylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25466
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1nc2ccc(cc2c(c1)C(=O)O)Cl
• InChI: InChI=1S/C18H14ClNO2/c1-10-3-5-13(11(2)7-10)17-9-15(18(21)22)14-8-12(19)4-6-16(14)20-17/h3-9H,1-2H3,(H,21,22)
• InChIKey: VZYWORQSTPNLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03420101
• PubChem SID: 160988773
• PubChem CID: 5178411

CALCULATED PROPERTIES

• Acid pKa: 3.5567844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5145602
• LogD (pH = 7.4): 2.0945196
• Log P: 5.4524465
• Molar Refractivity: 86.8869 cm^3
• Polarizability: 35.64043 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