5-isocyanopyridine-2,4-diamine

• ChemBase ID: 18462
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c1(cc(c(cn1)[N+]#[C-])N)N
• Canonical SMILES: [C-]#[N+]c1cnc(cc1N)N
• InChI: InChI=1S/C6H6N4/c1-9-5-3-10-6(8)2-4(5)7/h2-3H,(H4,7,8,10)
• InChIKey: SIRLJNAKSMDDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanopyridine-2,4-diamine
• IUPAC Traditional name: 5-isocyanopyridine-2,4-diamine
• Synonyms: 5-Isocyano-pyridine-2,4-diamine

Database IDs

• MDL Number: MFCD08146655
• PubChem SID: 160981769
• PubChem CID: 23383693

CALCULATED PROPERTIES

• Acid pKa: 16.413174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9504566
• LogD (pH = 7.4): -2.5891068
• Log P: -2.5815175
• Molar Refractivity: 47.4968 cm^3
• Polarizability: 13.879363 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false