methyl 2-(6-bromo-2-oxo-1,2-dihydropyridin-4-yl)acetate

• ChemBase ID: 173407
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(=O)[nH]c(cc(c1)CC(=O)OC)Br
• Canonical SMILES: COC(=O)Cc1cc(Br)[nH]c(=O)c1
• InChI: InChI=1S/C8H8BrNO3/c1-13-8(12)4-5-2-6(9)10-7(11)3-5/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: VETKFZGYJCDCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-bromo-2-oxo-1,2-dihydropyridin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-bromo-6-oxo-1H-pyridin-4-yl)acetate
• Synonyms: 6-Bromo-1,2-dihydro-2-oxo-4-pyridineacetic Acid Methyl Ester; Methyl 6-Bromo-1,2-dihydro-2-oxo-4-pyridineacetate

Database IDs

• CAS Number: 141807-52-5
• PubChem SID: 164229317
• PubChem CID: 4639689

CALCULATED PROPERTIES

• Acid pKa: 9.188828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34972936
• LogD (pH = 7.4): 0.34360713
• Log P: 0.34980813
• Molar Refractivity: 60.8119 cm^3
• Polarizability: 19.206858 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 135-137°C