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

• ChemBase ID: 50994
• Molecular Formular: C8H4ClN3
• Molecular Mass: 177.59046
• Monoisotopic Mass: 177.00937482
• SMILES: n12c(c(cc(c1)C#N)Cl)ncc2
• Canonical SMILES: N#Cc1cc(Cl)c2n(c1)ccn2
• InChI: InChI=1S/C8H4ClN3/c9-7-3-6(4-10)5-12-2-1-11-8(7)12/h1-3,5H
• InChIKey: JSEQQZJYPWBOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroimidazo[1,2-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 8-chloroimidazo[1,2-a]pyridine-6-carbonitrile
• Synonyms: 8-Chloro-6-cyanoimidazo[1,2-a]pyridine; 8-Chloroimidazo[1,2-a]pyridine-6-carbonitrile

Database IDs

• MDL Number: MFCD14584816
• PubChem SID: 162055757
• PubChem CID: 50853173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9645776
• LogD (pH = 7.4): 1.2150029
• Log P: 1.2196903
• Molar Refractivity: 46.4628 cm^3
• Polarizability: 17.049992 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%