1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 241079
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(c2c(cc(C(=O)O)cc2)CCC1=O)C
• Canonical SMILES: O=C1CCc2c(N1C)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-12-9-4-2-8(11(14)15)6-7(9)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,14,15)
• InChIKey: BDQUEXZLCXOYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
• Synonyms: 1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD10006143
• PubChem SID: 164296989
• PubChem CID: 24277536

CALCULATED PROPERTIES

• Acid pKa: 4.121714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3547684
• LogD (pH = 7.4): -2.0468957
• Log P: 1.0382679
• Molar Refractivity: 54.558 cm^3
• Polarizability: 20.516512 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%