8-nitroimidazo[1,2-a]pyridine

• ChemBase ID: 42518
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1ccn2c(c1[N+](=O)[O-])ncc2
• Canonical SMILES: [O-][N+](=O)c1cccn2c1ncc2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)6-2-1-4-9-5-3-8-7(6)9/h1-5H
• InChIKey: FXGFBWQPMINBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52310-46-0
• MDL Number: MFCD08056674
• PubChem SID: 162047281
• PubChem CID: 595902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6950376
• LogD (pH = 7.4): 0.69947666
• Log P: 0.69953364
• Molar Refractivity: 43.2611 cm^3
• Polarizability: 15.221998 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%