1-nitroso-2-(propan-2-yl)hydrazin-1-olate

• ChemBase ID: 171857
• Molecular Formular: C3H8N3O2-
• Molecular Mass: 118.11452
• Monoisotopic Mass: 118.06165151
• SMILES: N(N=O)(NC(C)C)[O-]
• Canonical SMILES: CC(NN(N=O)[O-])C
• InChI: InChI=1S/C3H8N3O2/c1-3(2)4-6(8)5-7/h3-4H,1-2H3/q-1
• InChIKey: GWHRNFWIRGRJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitroso-2-(propan-2-yl)hydrazin-1-olate
• IUPAC Traditional name: 2-isopropyl-1-nitrosohydrazin-1-olate
• Synonyms: Isopropylamine(nitric Oxide)adduct, Sodium Salt DISCONTINUED

Database IDs

• PubChem SID: 164227767
• PubChem CID: 5173731

CALCULATED PROPERTIES

• Acid pKa: 13.206366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2178882
• LogD (pH = 7.4): 0.14241144
• Log P: 0.28866333
• Molar Refractivity: 38.879 cm^3
• Polarizability: 10.601783 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Powder
• Melting Point: 122°C (explosive)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Temperature Sensitive

DETAILS

Toronto Research Chemicals - I824000

A reagent which releases Nitric Oxide into aqueous solutions at controlled rates for in vitro studies.

REFERENCES

• Maragos, C.M, et al.: J. Med. Chem., 34, 3242 (1991)