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

• ChemBase ID: 14237
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c12c(n(cc(c1=O)C(=O)O)C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)n(C)cc(c2=O)C(=O)O
• InChI: InChI=1S/C11H8ClNO3/c1-13-5-8(11(15)16)10(14)7-3-2-6(12)4-9(7)13/h2-5H,1H3,(H,15,16)
• InChIKey: UEZCMDFHCHWUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05237176
• PubChem SID: 160977544
• PubChem CID: 1126045

CALCULATED PROPERTIES

• Acid pKa: 5.7806015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7942092
• LogD (pH = 7.4): 0.35275218
• Log P: 1.9771501
• Molar Refractivity: 60.1326 cm^3
• Polarizability: 22.220686 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false