1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

• ChemBase ID: 252989
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)O)C
• Canonical SMILES: OC(=O)C1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C11H11NO3/c1-12-9-5-3-2-4-7(9)8(11(14)15)6-10(12)13/h2-5,8H,6H2,1H3,(H,14,15)
• InChIKey: BCKRBJBCJOYSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylic acid
• Synonyms: 1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid; 1-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 14271-45-5
• MDL Number: MFCD08691279
• PubChem SID: 164308899
• PubChem CID: 16227555

CALCULATED PROPERTIES

• Acid pKa: 4.0175204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88923836
• LogD (pH = 7.4): -2.5455048
• Log P: 0.60342944
• Molar Refractivity: 53.5417 cm^3
• Polarizability: 20.543583 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.655

Product Information

• Purity: 95%