ethyl 3-bromo-6-nitroimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 45211
• Molecular Formular: C10H8BrN3O4
• Molecular Mass: 314.09222
• Monoisotopic Mass: 312.96981775
• SMILES: c1cc(cn2c1nc(c2Br)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1nc2n(c1Br)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8BrN3O4/c1-2-18-10(15)8-9(11)13-5-6(14(16)17)3-4-7(13)12-8/h3-5H,2H2,1H3
• InChIKey: LFMWDQFGDBAUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-6-nitroimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-6-nitroimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: Ethyl 3-bromo-6-nitroimidazo[1,2-a]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD13193101
• PubChem SID: 162049974
• PubChem CID: 45588453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7145878
• LogD (pH = 7.4): 1.7147746
• Log P: 1.714777
• Molar Refractivity: 67.0678 cm^3
• Polarizability: 24.631384 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%