N-Nitrosodiethylamine - CAS 55-18-5

Catalog:	BB028929
Product Name:	N-Nitrosodiethylamine
CAS:	55-18-5
Synonyms:	N-Ethyl-N-nitrosoethanamine; DEN; DENA; Diethylnitrosamide; Diethylnitrosoamine; N-Nitroso-N,N-diethylamine; NSC 132; Nitrosodiethylamin
Application:	Alkylating Agents

Technical Data

IUPAC Name:	N,N-diethylnitrous amide
Description:	N-Nitrosodiethylamine is a potent hepatocarcinogenic dialkylnitrosoamine found in tobacco smoke, water, cheddar cheese, preserved foods, fried foods, and many alcoholic beverages. It is responsible for changes in the nuclear enzymes associated with DNA repair/replication. It is used as an additive in gasoline and lubricants, and as an antioxidant and stabilizer in plastics.
Molecular Weight:	102.14
Molecular Formula:	C4H10N2O
Canonical SMILES:	CCN(CC)N=O
InChI:	InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
InChI Key:	WBNQDOYYEUMPFS-UHFFFAOYSA-N
Boiling Point:	175-177°C
Melting Point:	<25°C
Flash Point:	145 °F
Purity:	≥95%
Density:	0.95 g/mL
Solubility:	Soluble in DMSO, Water, Chloroform, Ethyl Acetate, Methanol (Sparingly)
Appearance:	Pale Yellow to Yellow Oily Liquid
Storage:	Store at 2-8°C, protect from light
Decomposition:	Hazardous decomposition products formed under fire conditions - carbon oxides, Nitrogen oxides (nox)
LogP:	1.00960
Refractive Index:	1.4386 at 20 °C/D
Stability:	Stable under recommended storage conditions
Vapor Pressure:	5.7 mmHg at 77 °F ; 8.8 mmHg at 94.1 °F

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P201, P202, P264, P270, P281, P301+P310, P308+P313, P321, P330, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
33989593	20210825	Molecular docking and dynamic studies of a potential therapeutic target inhibiting glyoxalase system: Metabolic action of the 3, 3 '- [3- (5-chloro-2-hydroxyphenyl) -3-oxopropane-1, 1-diyl] - Bis-4-hydroxycoumarin leads overexpression of the intracellular level of methylglyoxal and induction of a pro-apoptotic phenomenon in a hepatocellular carcinoma model	Chemico-biological interactions
33398415	20210301	The influence of the long-term chemical activation of the nuclear receptor pregnane X receptor (PXR) on liver carcinogenesis in mice	Archives of toxicology
33290806	20210101	Smad3 C-terminal phosphorylation site mutation attenuates the hepatoprotective effect of salvianolic acid B against hepatocarcinogenesis	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
32805337	20201015	Ascorbic acid prevents N-nitrosodiethylamine-induced hepatic injury and hepatocarcinogenesis in Akr1a-knockout mice	Toxicology letters
32302048	20200901	Citral inhibits N-nitrosodiethylamine-induced hepatocellular carcinoma via modulation of antioxidants and xenobiotic-metabolizing enzymes	Environmental toxicology

Complexity:	51.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	102.079312947
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	102.079312947
Rotatable Bond Count:	2
Topological Polar Surface Area:	32.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5