N-(diethylamino)-N-nitrosohydroxylamine; diethylamine

• ChemBase ID: 130660
• Molecular Formular: C8H22N4O2
• Molecular Mass: 206.28588
• Monoisotopic Mass: 206.17427596
• SMILES: CCNCC.CCN(CC)N(N=O)O
• Canonical SMILES: CCN(N(N=O)O)CC.CCNCC
• InChI: InChI=1S/C4H11N3O2.C4H11N/c1-3-6(4-2)7(9)5-8;1-3-5-4-2/h9H,3-4H2,1-2H3;5H,3-4H2,1-2H3
• InChIKey: LBJLVZKEUWCGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diethylamino)-N-nitrosohydroxylamine; diethylamine
• IUPAC Traditional name: N-(diethylamino)-N-nitrosohydroxylamine; diethylamine
• Synonyms: DEA NONOate; DEA/NO diethylammonium salt; Diethylamine NONOate diethylammonium salt; Diethylamine (nitric oxide) Adduct; 2-(N,N-二乙基氨基)-二氮烯-2-氧 二乙铵盐

Database IDs

• CAS Number: 372965-00-9; 56329-27-2
• MDL Number: MFCD00216152
• PubChem SID: 162224938
• PubChem CID: 9920715

CALCULATED PROPERTIES

• Acid pKa: 12.965731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17092589
• LogD (pH = 7.4): 0.17098834
• Log P: 0.17099033
• Molar Refractivity: 34.6123 cm^3
• Polarizability: 12.69744 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 78-79°C

Safety Information

• Storage Condition: -86°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -70°C

Product Information

• Purity: ≥98%
• Shipped in: dry ice
• t1/2: 16 minphosphate buffer, 22 °C; 16 minphosphate buffer, 22 °C (NO release)

DETAILS

Sigma Aldrich - D5431

Biochem/physiol Actions
NO 供体
包装
50 mg in glass bottle
Application
Used as:
• Reagent for reductive nitrosylation of Wilkinson′s catalyst1
• Nitric oxide (NO) donor2

Toronto Research Chemicals - D443500

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