4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid

• ChemBase ID: 10872
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CCC(=O)C)Cl
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H14ClNO3/c1-8(18)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)16/h4,6-7H,3,5H2,1-2H3,(H,19,20)
• InChIKey: CRIDWQRCAMWXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
• Synonyms: 4-Chloro-2-methyl-3-(3-oxo-butyl)quinoline-6-carboxylic acid; 4-chloro-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid

Database IDs

• CAS Number: 36164-39-3
• MDL Number: MFCD01143175
• PubChem SID: 160974179
• PubChem CID: 790305

CALCULATED PROPERTIES

• Acid pKa: 4.37273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0770228
• LogD (pH = 7.4): -0.38781995
• Log P: 2.1494775
• Molar Refractivity: 76.0915 cm^3
• Polarizability: 30.35453 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false