sodium 2,2-diethyl-1-nitrosohydrazin-1-olate hydrate

• ChemBase ID: 155397
• Molecular Formular: C4H12N3NaO3
• Molecular Mass: 173.14615
• Monoisotopic Mass: 173.07763554
• SMILES: CCN(CC)N(N=O)[O-].O.[Na+]
• Canonical SMILES: CCN(N(N=O)[O-])CC.O.[Na+]
• InChI: InChI=1S/C4H10N3O2.Na.H2O/c1-3-6(4-2)7(9)5-8;;/h3-4H2,1-2H3;;1H2/q-1;+1
• InChIKey: BVCZSYKIXSAMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2-diethyl-1-nitrosohydrazin-1-olate hydrate
• IUPAC Traditional name: sodium dea-no hydrate
• Synonyms: 1,1-Diethyl-2-hydroxy-2-nitroso-hydrazine sodium; 2-(N,N-Diethylamino)-diazenolate 2-oxide sodium salt hydrate; Diethylamine/nitric oxide complex sodium salt hydrate; DEA NONOate sodium salt hydrate; Diethylamine NONOate sodium salt hydrate; DEA NONOate 钠盐 水合物; 2-(N,N-二乙基氨基)-二氮烯-2-氧 钠盐 水合物

Database IDs

• MDL Number: MFCD11045976
• PubChem SID: 24893276; 162249535
• PubChem CID: 71312126

CALCULATED PROPERTIES

• Acid pKa: 12.965731
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17092589
• LogD (pH = 7.4): 0.17098834
• Log P: 0.17099033
• Molar Refractivity: 33.4906 cm^3
• Polarizability: 12.413765 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL; methanol: >25 mg/mL
• Apperance: white crystalline
• Melting Point: 45 °C(lit.)

Safety Information

• Storage Condition: desiccated; protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (NMR)
• Shipped in: dry ice
• Linear Formula: (CH3CH2)2N-N(N=O)O- Na+ xH2O

DETAILS

Sigma Aldrich - D184

Biochem/physiol Actions
Diethylamine NONOate is a complex of diethylamine with nitric oxide used to generate a controlled release of nitric oxide in solution.