7-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 12739
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(c[nH]c2c(c1=O)ccc(c2C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c(c1=O)ccc(c2C)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-5-8(12)3-2-6-9(5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: KIGXAPARJYAEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 7-Chloro-8-methyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD01912283
• PubChem SID: 160976046
• PubChem CID: 291977

CALCULATED PROPERTIES

• Acid pKa: 5.615927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.414157
• LogD (pH = 7.4): 1.2032678
• Log P: 2.654639
• Molar Refractivity: 60.939 cm^3
• Polarizability: 22.148617 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false