3-nitroimidazo[1,2-a]pyridine

• ChemBase ID: 22356
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n12c(cnc2cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2n1cccc2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)7-5-8-6-3-1-2-4-9(6)7/h1-5H
• InChIKey: WYDBFRQNRYIZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitroimidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-nitroimidazo[1,2-a]pyridine
• Synonyms: 3-Nitroimidazo[1,2-a]pyridine; 3-Nitroimidazo[1,2-a]pyridine; 3-硝基咪唑[1,2-α]吡啶

Database IDs

• CAS Number: 4926-45-8
• MDL Number: MFCD00014557
• PubChem SID: 160985663
• PubChem CID: 259819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78873736
• LogD (pH = 7.4): 0.78882354
• Log P: 0.7888246
• Molar Refractivity: 41.5102 cm^3
• Polarizability: 15.224466 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C; 204-206°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%