ethyl 2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 291332
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: O=C(C1C(=O)Nc2c(cccc2)C1)OCC
• Canonical SMILES: CCOC(=O)C1Cc2ccccc2NC1=O
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)13-11(9)14/h3-6,9H,2,7H2,1H3,(H,13,14)
• InChIKey: XQLHDHBDHOYWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-3,4-dihydro-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate

Database IDs

• CAS Number: 26906-40-1
• MDL Number: MFCD00483647
• PubChem SID: 180676863
• PubChem CID: 15190849

CALCULATED PROPERTIES

• Acid pKa: 9.986054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.987319
• LogD (pH = 7.4): 1.986217
• Log P: 1.7539997
• Molar Refractivity: 59.9953 cm^3
• Polarizability: 22.624899 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%