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

• ChemBase ID: 143695
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)10(13)8(5-12-9)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: MBHYBSDKDMRZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 6-Methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 51726-39-7
• MDL Number: MFCD01817588
• PubChem SID: 162237912
• PubChem CID: 253823

CALCULATED PROPERTIES

• Acid pKa: 5.9221044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9144601
• LogD (pH = 7.4): 0.76046294
• Log P: 2.0505943
• Molar Refractivity: 56.1342 cm^3
• Polarizability: 20.216084 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

Sigma Aldrich - CBR00427

Other Notes
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