2-(pyridin-3-yl)-1H-1,3-benzodiazole-6-carbonitrile

• ChemBase ID: 300284
• Molecular Formular: C13H8N4
• Molecular Mass: 220.22942
• Monoisotopic Mass: 220.07489628
• SMILES: c1cc(cnc1)c1[nH]c2cc(ccc2n1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]c(n2)c1cccnc1
• InChI: InChI=1S/C13H8N4/c14-7-9-3-4-11-12(6-9)17-13(16-11)10-2-1-5-15-8-10/h1-6,8H,(H,16,17)
• InChIKey: QKPXUMIVPSLKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1H-1,3-benzodiazole-6-carbonitrile
• IUPAC Traditional name: 2-(pyridin-3-yl)-3H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 6-Cyano-2-(3-pyridyl)benzimidazole

Database IDs

• MDL Number: MFCD22581247

CALCULATED PROPERTIES

• Acid pKa: 10.464129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8437568
• LogD (pH = 7.4): 1.9212868
• Log P: 1.922698
• Molar Refractivity: 73.6348 cm^3
• Polarizability: 25.899982 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%