6-nitroimidazo[1,2-a]pyridine

• ChemBase ID: 42485
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1cc(cn2c1ncc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-8-3-4-9(7)5-6/h1-5H
• InChIKey: RXZZQEFTZIHXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25045-82-3
• MDL Number: MFCD05863333
• PubChem SID: 162047248
• PubChem CID: 595954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34771255
• LogD (pH = 7.4): 0.69190365
• Log P: 0.69953364
• Molar Refractivity: 42.2569 cm^3
• Polarizability: 15.215886 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231 °C; 229-231°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%