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56329-27-2 molecular structure
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N-(diethylamino)-N-nitrosohydroxylamine; diethylamine

ChemBase ID: 130660
Molecular Formular: C8H22N4O2
Molecular Mass: 206.28588
Monoisotopic Mass: 206.17427596
SMILES and InChIs

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

Cite this record

CBID:130660 http://www.chembase.cn/molecule-130660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
56329-27-2
372965-00-9
MDL Number
MFCD00216152
PubChem SID
162224938
PubChem CID
9920715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9920715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.965731  H Acceptors
H Donor LogD (pH = 5.5) 0.17092589 
LogD (pH = 7.4) 0.17098834  Log P 0.17099033 
Molar Refractivity 34.6123 cm3 Polarizability 12.69744 Å3
Polar Surface Area 56.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White Solid expand Show data source
Melting Point
78-79°C expand Show data source
Storage Condition
-86°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-70°C expand Show data source
Purity
≥98% expand Show data source
Certificate of Analysis
Download expand Show data source
Shipped in
dry ice expand Show data source
t1/2
16 minphosphate buffer, 22 °C expand Show data source
16 minphosphate buffer, 22 °C (NO release) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - D5431 external link
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 external link
A reagent which releases Nitric Oxide into aqueous solutions at controlled rates for in vitro studies.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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