2-amino-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 813524
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: c12[nH]c(nc1cc(cc2)C#N)N
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C8H6N4/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H3,10,11,12)
• InChIKey: PNMKRBOIMTZVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-amino-5-cyanobenzimidazole
• Synonyms: 2-AMINO-1H-BENZIMIDAZOLE-5-CARBONITRILE

Database IDs

• CAS Number: 63655-40-3

CALCULATED PROPERTIES

• Acid pKa: 12.2336035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37217376
• LogD (pH = 7.4): 0.6043658
• Log P: 0.97092426
• Molar Refractivity: 44.8638 cm^3
• Polarizability: 17.612482 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%