2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetonitrile

• ChemBase ID: 266801
• Molecular Formular: C9H5Cl2N3
• Molecular Mass: 226.0621
• Monoisotopic Mass: 224.98605254
• SMILES: n12c(nc(c1)CC#N)c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cn2c1nc(c2)CC#N
• InChI: InChI=1S/C9H5Cl2N3/c10-6-3-8(11)9-13-7(1-2-12)5-14(9)4-6/h3-5H,1H2
• InChIKey: GKJYFHCZDMYNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetonitrile
• IUPAC Traditional name: 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetonitrile
• Synonyms: 2-{6,8-dichloroimidazo[1,2-a]pyridin-2-yl}acetonitrile

Database IDs

• MDL Number: MFCD16040064
• PubChem SID: 164322711
• PubChem CID: 47002833

CALCULATED PROPERTIES

• Acid pKa: 12.706561
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0220776
• LogD (pH = 7.4): 2.0488293
• Log P: 2.0491862
• Molar Refractivity: 55.4609 cm^3
• Polarizability: 20.674387 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%