imidazo[1,2-a]pyridine-7-carbonitrile

• ChemBase ID: 112928
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c12n(ccc(c2)C#N)ccn1
• Canonical SMILES: N#Cc1ccn2c(c1)ncc2
• InChI: InChI=1S/C8H5N3/c9-6-7-1-3-11-4-2-10-8(11)5-7/h1-5H
• InChIKey: KIYOXVPZRXLLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyridine-7-carbonitrile
• IUPAC Traditional name: imidazo[1,2-a]pyridine-7-carbonitrile
• Synonyms: imidazo[1,2-a]pyridine-7-carbonitrile

Database IDs

• CAS Number: 952566-04-0
• MDL Number: MFCD09994633
• PubChem SID: 162098274
• PubChem CID: 55267408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.04942827
• LogD (pH = 7.4): 0.5870525
• Log P: 0.6156456
• Molar Refractivity: 41.658 cm^3
• Polarizability: 15.11673 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 134 °C

Product Information

• Purity: >97%