3-nitrosopyridine-2,6-diamine

• ChemBase ID: 59025
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: c1c(nc(c(c1)N=O)N)N
• Canonical SMILES: Nc1nc(N)ccc1N=O
• InChI: InChI=1S/C5H6N4O/c6-4-2-1-3(9-10)5(7)8-4/h1-2H,(H4,6,7,8)
• InChIKey: ZURVYWKHGDMWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrosopyridine-2,6-diamine
• IUPAC Traditional name: 3-nitrosopyridine-2,6-diamine
• Synonyms: 3-Nitrosopyridine-2,6-diamine; 2,6-DIAMINO-3-NITROSOPYRIDINE

Database IDs

• CAS Number: 89323-10-4
• MDL Number: MFCD00047439
• PubChem SID: 162063788
• PubChem CID: 99676

CALCULATED PROPERTIES

• Acid pKa: 17.54229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13469972
• LogD (pH = 7.4): 0.97740656
• Log P: 1.0143446
• Molar Refractivity: 39.5023 cm^3
• Polarizability: 12.793312 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05213927

MP Biomedicals Rare Chemical collection