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

• ChemBase ID: 42724
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: n12c(ncc1Br)ccc(c2)C#N
• Canonical SMILES: Brc1cnc2n1cc(cc2)C#N
• InChI: InChI=1S/C8H4BrN3/c9-7-4-11-8-2-1-6(3-10)5-12(7)8/h1-2,4-5H
• InChIKey: UOQHWNPVNXSDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyridine-6-carbonitrile
• Synonyms: 3-Bromoimidazo[1,2-a]pyridine-6-carbonitrile; 3-Bromoimidazo[1,2-a]pyridine-6-carbonitrile; 3-Bromo-6-cyanoimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 885950-21-0
• MDL Number: MFCD06659617
• PubChem SID: 162047487
• PubChem CID: 2764571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9062885
• LogD (pH = 7.4): 1.0818502
• Log P: 1.0847538
• Molar Refractivity: 49.0628 cm^3
• Polarizability: 18.040813 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209°C; 212 - 213 °C; 212-213°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%; 95%