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

• ChemBase ID: 16048
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C11H9NO3/c1-12-6-8(11(14)15)10(13)7-4-2-3-5-9(7)12/h2-6H,1H3,(H,14,15)
• InChIKey: WBHKMAPRABNYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18471-99-3
• MDL Number: MFCD01463245
• PubChem SID: 160979355
• PubChem CID: 720017

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.2751125
• LogD (pH = 7.4): 0.0511308
• Log P: 1.3731054
• Molar Refractivity: 55.3278 cm^3
• Polarizability: 20.289944 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.0965276
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds