ethyl 2-{6-bromo-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-3-yl}acetate

• ChemBase ID: 269876
• Molecular Formular: C10H10BrN3O3
• Molecular Mass: 300.1087
• Monoisotopic Mass: 298.9905532
• SMILES: n1(c(=O)[nH]c2c1ncc(c2)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(=O)[nH]c2c1ncc(c2)Br
• InChI: InChI=1S/C10H10BrN3O3/c1-2-17-8(15)5-14-9-7(13-10(14)16)3-6(11)4-12-9/h3-4H,2,5H2,1H3,(H,13,16)
• InChIKey: RQDXDXZDTLPQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{6-bromo-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-3-yl}acetate
• IUPAC Traditional name: ethyl 2-{6-bromo-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl}acetate
• Synonyms: ethyl 2-{6-bromo-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-3-yl}acetate

Database IDs

• MDL Number: MFCD17167165
• PubChem SID: 164325786
• PubChem CID: 50988009

CALCULATED PROPERTIES

• Acid pKa: 12.109641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3166306
• LogD (pH = 7.4): 1.3166237
• Log P: 1.3166318
• Molar Refractivity: 64.4924 cm^3
• Polarizability: 24.080994 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.208

Product Information

• Purity: 95%