4-chloro-2-methyl-3-propylquinoline-6-carboxylic acid

• ChemBase ID: 311161
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CCC)Cl
• Canonical SMILES: CCCc1c(C)nc2c(c1Cl)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H14ClNO2/c1-3-4-10-8(2)16-12-6-5-9(14(17)18)7-11(12)13(10)15/h5-7H,3-4H2,1-2H3,(H,17,18)
• InChIKey: RBHHKHINJXXXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-3-propylquinoline-6-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-methyl-3-propylquinoline-6-carboxylic acid
• Synonyms: 4-chloro-2-methyl-3-propylquinoline-6-carboxylic acid

Database IDs

• CAS Number: 332150-03-5
• MDL Number: MFCD01143062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0580842
• LogD (pH = 7.4): 0.60935676
• Log P: 2.8879786
• Molar Refractivity: 70.875 cm^3
• Polarizability: 28.351826 Å^3
• Polar Surface Area: 50.19 Å^2