2-(chloromethyl)-3-nitroimidazo[1,2-a]pyridine

• ChemBase ID: 253314
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1(c(nc2n1cccc2)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCc1nc2n(c1[N+](=O)[O-])cccc2
• InChI: InChI=1S/C8H6ClN3O2/c9-5-6-8(12(13)14)11-4-2-1-3-7(11)10-6/h1-4H,5H2
• InChIKey: INTSNKHYSRQDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00269519
• PubChem SID: 164309224
• PubChem CID: 11020190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4574655
• LogD (pH = 7.4): 1.4575377
• Log P: 1.4575386
• Molar Refractivity: 51.8591 cm^3
• Polarizability: 18.94784 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%