3-bromo-8-nitroimidazo[1,2-a]pyridine

• ChemBase ID: 66030
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c12c([N+](=O)[O-])cccn1c(cn2)Br
• Canonical SMILES: [O-][N+](=O)c1cccn2c1ncc2Br
• InChI: InChI=1S/C7H4BrN3O2/c8-6-4-9-7-5(11(12)13)2-1-3-10(6)7/h1-4H
• InChIKey: IXGSGWPFHHPIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-8-nitroimidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-bromo-8-nitroimidazo[1,2-a]pyridine
• Synonyms: 3-Bromo-8-nitroimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 52310-43-7
• MDL Number: MFCD17016106
• PubChem SID: 162031769
• PubChem CID: 21827340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1682858
• LogD (pH = 7.4): 1.1686373
• Log P: 1.1686417
• Molar Refractivity: 50.6659 cm^3
• Polarizability: 18.287607 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 201 °C; 198-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%