ethyl 2-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)acetate

• ChemBase ID: 236002
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: n1(c(=O)ccc(c1)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cc(Br)ccc1=O
• InChI: InChI=1S/C9H10BrNO3/c1-2-14-9(13)6-11-5-7(10)3-4-8(11)12/h3-5H,2,6H2,1H3
• InChIKey: PRUOYBJSVQRNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-bromo-2-oxopyridin-1-yl)acetate
• Synonyms: ethyl 2-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)acetate

Database IDs

• MDL Number: MFCD00835594
• PubChem SID: 164291912
• PubChem CID: 28834261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8945277
• LogD (pH = 7.4): 0.8945277
• Log P: 0.8945277
• Molar Refractivity: 56.0785 cm^3
• Polarizability: 20.995693 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%