8-bromo-6-nitroimidazo[1,2-a]pyridine hydrochloride

• ChemBase ID: 75669
• Molecular Formular: C7H5BrClN3O2
• Molecular Mass: 278.4905
• Monoisotopic Mass: 276.9253661
• SMILES: n12ccnc1c(cc(c2)[N+](=O)[O-])Br.Cl
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c2n(c1)ccn2.Cl
• InChI: InChI=1S/C7H4BrN3O2.ClH/c8-6-3-5(11(12)13)4-10-2-1-9-7(6)10;/h1-4H;1H
• InChIKey: XAUNQZNOHAPMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-nitroimidazo[1,2-a]pyridine hydrochloride
• IUPAC Traditional name: 8-bromo-6-nitroimidazo[1,2-a]pyridine hydrochloride
• Synonyms: 8-Bromo-6-nitroimidazo[1,2-a]pyridine hydrochloride

Database IDs

• CAS Number: 957120-43-3
• MDL Number: MFCD09800973
• PubChem SID: 162040587
• PubChem CID: 44118604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3469301
• LogD (pH = 7.4): 1.4664742
• Log P: 1.4682863
• Molar Refractivity: 50.8839 cm^3
• Polarizability: 18.248213 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant