2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25510
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: n1c(c(c(c2c1c(ccc2)C)C(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2c(C)cccc2c(c1C)C(=O)O
• InChI: InChI=1S/C18H14ClNO2/c1-10-4-3-5-14-15(18(21)22)11(2)17(20-16(10)14)12-6-8-13(19)9-7-12/h3-9H,1-2H3,(H,21,22)
• InChIKey: NLDCBIMIUMXLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03075082
• PubChem SID: 160988817
• PubChem CID: 3408024

CALCULATED PROPERTIES

• Acid pKa: 3.4282653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.357193
• LogD (pH = 7.4): 2.0475864
• Log P: 5.2659354
• Molar Refractivity: 86.8869 cm^3
• Polarizability: 35.64077 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