5,6-diaminopyridine-3-carbonitrile

• ChemBase ID: 802226
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n1c(c(cc(c1)C#N)N)N
• Canonical SMILES: N#Cc1cnc(c(c1)N)N
• InChI: InChI=1S/C6H6N4/c7-2-4-1-5(8)6(9)10-3-4/h1,3H,8H2,(H2,9,10)
• InChIKey: AZSZQUXILYAWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diaminopyridine-3-carbonitrile
• IUPAC Traditional name: 5,6-diaminopyridine-3-carbonitrile
• Synonyms: 5-CYANO-2,3-DIAMINOPYRIDINE

Database IDs

• CAS Number: 107238-27-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45463824
• LogD (pH = 7.4): -0.4517616
• Log P: -0.4517248
• Molar Refractivity: 39.337 cm^3
• Polarizability: 13.554968 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%