ethyl 4-(3-bromophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 41646
• Molecular Formular: C15H16BrNO3
• Molecular Mass: 338.19644
• Monoisotopic Mass: 337.03135538
• SMILES: C1(=C(NC(=O)CC1c1cc(Br)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)CC1c1cccc(c1)Br
• InChI: InChI=1S/C15H16BrNO3/c1-3-20-15(19)14-9(2)17-13(18)8-12(14)10-5-4-6-11(16)7-10/h4-7,12H,3,8H2,1-2H3,(H,17,18)
• InChIKey: KENARTBWUZYRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-bromophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-(3-bromophenyl)-2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 4-(3-bromophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD00664290
• PubChem SID: 162046409
• PubChem CID: 2764049

CALCULATED PROPERTIES

• Acid pKa: 12.863949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3099427
• LogD (pH = 7.4): 2.3099413
• Log P: 2.3099427
• Molar Refractivity: 80.5544 cm^3
• Polarizability: 30.722567 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%