8-bromoimidazo[1,2-a]pyridine-6-carbonitrile

• ChemBase ID: 51000
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: n12c(c(cc(c1)C#N)Br)ncc2
• Canonical SMILES: N#Cc1cc(Br)c2n(c1)ccn2
• InChI: InChI=1S/C8H4BrN3/c9-7-3-6(4-10)5-12-2-1-11-8(7)12/h1-3,5H
• InChIKey: DWOXNHVFPVGULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoimidazo[1,2-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 8-bromoimidazo[1,2-a]pyridine-6-carbonitrile
• Synonyms: 8-Bromoimidazo[1,2-a]pyridine-6-carbonitrile; 8-Bromo-6-cyanoimidazo[1,2-a]pyridine; 8-Bromoimidazo[1,2-a]pyridine-6-carbonitrile

Database IDs

• MDL Number: MFCD14584821
• PubChem SID: 162055763
• PubChem CID: 50853181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0877918
• LogD (pH = 7.4): 1.3785573
• Log P: 1.3843982
• Molar Refractivity: 49.2808 cm^3
• Polarizability: 18.005617 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: >95%; 95%