4-aminopyridazine-3-carbonitrile

• ChemBase ID: 797640
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: n1nc(c(cc1)N)C#N
• Canonical SMILES: N#Cc1nnccc1N
• InChI: InChI=1S/C5H4N4/c6-3-5-4(7)1-2-8-9-5/h1-2H,(H2,7,8)
• InChIKey: YNFPHUZEKFZAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridazine-3-carbonitrile
• IUPAC Traditional name: 4-aminopyridazine-3-carbonitrile
• Synonyms: 4-AMinopyridazine-3-carbonitrile

Database IDs

• CAS Number: 20865-26-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8113925
• LogD (pH = 7.4): -0.81117874
• Log P: -0.811176
• Molar Refractivity: 33.8144 cm^3
• Polarizability: 11.550099 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%