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

• ChemBase ID: 66033
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c12c([N+](=O)[O-])cccn1c(cn2)Cl
• Canonical SMILES: [O-][N+](=O)c1cccn2c1ncc2Cl
• InChI: InChI=1S/C7H4ClN3O2/c8-6-4-9-7-5(11(12)13)2-1-3-10(6)7/h1-4H
• InChIKey: ZFEQCVZXCWHLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52310-45-9
• MDL Number: MFCD22126127
• PubChem SID: 162031772
• PubChem CID: 607468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0183188
• LogD (pH = 7.4): 1.0185856
• Log P: 1.0185889
• Molar Refractivity: 48.067 cm^3
• Polarizability: 17.212273 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%