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

• ChemBase ID: 300100
• Molecular Formular: C13H9N5
• Molecular Mass: 235.24406
• Monoisotopic Mass: 235.08579531
• SMILES: c1cc(c(nc1)N)c1[nH]c2cc(ccc2n1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]c(n2)c1cccnc1N
• InChI: InChI=1S/C13H9N5/c14-7-8-3-4-10-11(6-8)18-13(17-10)9-2-1-5-16-12(9)15/h1-6H,(H2,15,16)(H,17,18)
• InChIKey: UADCJGMSJJWHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyridin-3-yl)-1H-1,3-benzodiazole-6-carbonitrile
• IUPAC Traditional name: 2-(2-aminopyridin-3-yl)-3H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(2-Amino-3-pyridyl)-6-cyanobenzimidazole

Database IDs

• MDL Number: MFCD22988952

CALCULATED PROPERTIES

• Acid pKa: 10.424795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1318743
• LogD (pH = 7.4): 1.6734102
• Log P: 1.6882296
• Molar Refractivity: 78.6487 cm^3
• Polarizability: 27.014978 Å^3
• Polar Surface Area: 91.38 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%