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

• ChemBase ID: 66046
• Molecular Formular: C7H4IN3O2
• Molecular Mass: 289.03003
• Monoisotopic Mass: 288.93482438
• SMILES: c12c([N+](=O)[O-])cccn1c(cn2)I
• Canonical SMILES: [O-][N+](=O)c1cccn2c1ncc2I
• InChI: InChI=1S/C7H4IN3O2/c8-6-4-9-7-5(11(12)13)2-1-3-10(6)7/h1-4H
• InChIKey: NXDLLAQQLKPVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22126118
• PubChem SID: 162031785
• PubChem CID: 66545127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8977357
• LogD (pH = 7.4): 1.8981533
• Log P: 1.8981587
• Molar Refractivity: 54.9225 cm^3
• Polarizability: 20.691217 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%