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

• ChemBase ID: 45191
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1cc(cn2c1ncc2Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn2c(Br)cnc2cc1
• InChI: InChI=1S/C7H4BrN3O2/c8-6-3-9-7-2-1-5(11(12)13)4-10(6)7/h1-4H
• InChIKey: LEZQAJJLSXPPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52310-42-6
• MDL Number: MFCD13193088
• PubChem SID: 162049954
• PubChem CID: 21827354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1026459
• LogD (pH = 7.4): 1.1677318
• Log P: 1.1686417
• Molar Refractivity: 50.6659 cm^3
• Polarizability: 18.282045 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%