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

• ChemBase ID: 250244
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1(n2c(nc1Cl)cccc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc2n1cccc2
• InChI: InChI=1S/C7H4ClN3O2/c8-6-7(11(12)13)10-4-2-1-3-5(10)9-6/h1-4H
• InChIKey: MPYABESQQVTTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4926-52-7
• MDL Number: MFCD07343825
• PubChem SID: 164306154
• PubChem CID: 259817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6130447
• LogD (pH = 7.4): 1.6130464
• Log P: 1.6130465
• Molar Refractivity: 48.3805 cm^3
• Polarizability: 17.281797 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%