2,5-diaminopyridine-3-carbonitrile

• ChemBase ID: 243663
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c1(c(ncc(c1)N)N)C#N
• Canonical SMILES: N#Cc1cc(N)cnc1N
• InChI: InChI=1S/C6H6N4/c7-2-4-1-5(8)3-10-6(4)9/h1,3H,8H2,(H2,9,10)
• InChIKey: GKMXOWBTHCYDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12768824
• PubChem SID: 164299573
• PubChem CID: 60922632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45711464
• LogD (pH = 7.4): -0.4517931
• Log P: -0.4517248
• Molar Refractivity: 39.337 cm^3
• Polarizability: 13.555385 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%