ethyl 5-bromo-4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 71050
• Molecular Formular: C9H9BrClNO3
• Molecular Mass: 294.52966
• Monoisotopic Mass: 292.94543283
• SMILES: c1(c(c(c(=O)n(c1)C)Br)Cl)C(=O)OCC
• Canonical SMILES: Cn1cc(C(=O)OCC)c(c(c1=O)Br)Cl
• InChI: InChI=1S/C9H9BrClNO3/c1-3-15-9(14)5-4-12(2)8(13)6(10)7(5)11/h4H,3H2,1-2H3
• InChIKey: XHRYJYVRNPYLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-4-chloro-1-methyl-6-oxopyridine-3-carboxylate
• Synonyms: Ethyl 5-bromo-4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD22373661
• PubChem SID: 162036756
• PubChem CID: 66545220

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7457172
• LogD (pH = 7.4): 1.7457172
• Log P: 1.7457172
• Molar Refractivity: 60.7844 cm^3
• Polarizability: 22.962744 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 139 - 140 °C; 139-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%