4,6-diaminopyridine-3-carbonitrile

• ChemBase ID: 291839
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Nc1ncc(C#N)c(N)c1
• Canonical SMILES: Nc1cc(N)ncc1C#N
• InChI: InChI=1S/C6H6N4/c7-2-4-3-10-6(9)1-5(4)8/h1,3H,(H4,8,9,10)
• InChIKey: TWMYIGNIDPMOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminopyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-diaminopyridine-3-carbonitrile
• Synonyms: 4,6-Diaminonicotinonitrile

Database IDs

• CAS Number: 75776-47-5
• MDL Number: MFCD07780773
• PubChem SID: 180677370
• PubChem CID: 295896

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5251138
• LogD (pH = 7.4): -0.53538704
• Log P: -0.4517248
• Molar Refractivity: 39.337 cm^3
• Polarizability: 13.551075 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%