ethyl 6-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 802460
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1Cc2c(CC1=O)cc(cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2CC(=O)CCc2nc1
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)9-5-8-6-10(14)3-4-11(8)13-7-9/h5,7H,2-4,6H2,1H3
• InChIKey: AFPRYBNUXCMJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-oxo-7,8-dihydro-5H-quinoline-3-carboxylate
• Synonyms: ETHYL 6-OXO-5,6,7,8-TETRAHYDROQUINOLINE-3-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.897977
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2624223
• LogD (pH = 7.4): 1.2628045
• Log P: 1.2628107
• Molar Refractivity: 58.3748 cm^3
• Polarizability: 22.421041 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%