1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 12643
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(ccc2c(c1)c(=O)c(cn2C)C(=O)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-7-3-4-10-8(5-7)11(14)9(12(15)16)6-13(10)2/h3-6H,1-2H3,(H,15,16)
• InChIKey: BRENAYCUDGIHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1,6-dimethyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 1,6-Dimethyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 51726-43-3
• MDL Number: MFCD01918236
• PubChem SID: 160975950
• PubChem CID: 718163

CALCULATED PROPERTIES

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.225601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8116887
• LogD (pH = 7.4): 0.68590194
• Log P: 1.8865268
• Molar Refractivity: 60.369 cm^3
• Polarizability: 22.048067 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds