4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE

ChemicalBook > CAS DataBase List > 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE

4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE

Product Name: 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE
CAS No.: 64091-91-4
Chemical Name: 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE
Synonyms: NNK;Chebi:32692;Nnk (carcinogen);NNK, 10 mM in DMSO;Nicotine-derived nitrosamine ketone;NNK 100 UG/ML IN NONANE/ETHANOL (9:1);4-(METHYLNITROSAMINO)-(3-PYRIDYL)-1-BUTANONE;4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-BUTANONE;4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE;4-(METHYLNITROSAMINE)-1-(3-PYRIDYL)-1-BUTANONE
CBNumber: CB0775599
Molecular Formula: C10H13N3O2
Formula Weight: 207.23
MOL File: 64091-91-4.mol

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4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE Property

Melting point:: 63-65°C
Boiling point:: 346.25°C (rough estimate)
Density: 1.1933 (rough estimate)
refractive index: 1.4830 (estimate)
Flash point:: 9℃
storage temp.: Amber Vial, -20°C Freezer
solubility: DMF: 30 mg/ml, DMSO: 25 mg/ml, Ethanol: 25 mg/ml,
pka: 3.19±0.10(Predicted)
form: Solid
color: White to light yellow
BRN: 3548355
Stability:: Stable. Incompatible with strong oxidizing agents.
InChI: InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKey: FLAQQSHRLBFIEZ-UHFFFAOYSA-N
SMILES: C(C1=CC=CN=C1)(=O)CCCN(C)N=O
CAS DataBase Reference: 64091-91-4
IARC: 1 (Vol. Sup 7, 89, 100E) 2012
EPA Substance Registry System: 4-(Nitrosomethylamino)-1-(3-pyridyl)-1-butanone (64091-91-4)

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Safety

Hazard Codes: Xn,T,F
Risk Statements: 26/27/28-45-43-40-22-39/23/24/25-23/24/25-11
Safety Statements: 45-53-36/37-16
RIDADR: 2811
WGK Germany: 3
RTECS: OB6465000
HazardClass: 6.1
PackingGroup: II
HS Code: 38220090
Hazardous Substances Data: 64091-91-4(Hazardous Substances Data)
Toxicity: LD50 intraperitoneal in mouse: 1gm/kg

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Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Danger

Hazard statements

H301Toxic if swalloed

H317May cause an allergic skin reaction

H351Suspected of causing cancer

Precautionary statements

P201Obtain special instructions before use.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P302+P352IF ON SKIN: wash with plenty of soap and water.

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N-Bromosuccinimide Price

Sigma-Aldrich

Product number: N-076
Product name: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) solution
Purity: 1.0?mg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant?
Packaging: 1mL
Price: $146
Updated: 2024/03/01

Sigma-Aldrich

Product number: 78013
Product name: 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone
Purity: analytical standard
Packaging: 10mg
Price: $213
Updated: 2024/03/01

Alfa Aesar

Product number: L14860
Product name: 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 98+%
Packaging: 25mg
Price: $113
Updated: 2021/12/16

Cayman Chemical

Product number: 16414
Product name: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
Packaging: 5mg
Price: $86
Updated: 2024/03/01

Cayman Chemical

Product number: 16414
Product name: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
Packaging: 25mg
Price: $336
Updated: 2021/12/16

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4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE Chemical Properties,Usage,Production

Chemical Properties

Off-White Crystals

Uses

This compound was present in the highest concentrations in smokeless tobacco out of the nitrosamines identified. Readily produces cancer in rats and hamsters

Production Methods

NNK is not produced commercially. NNK is formed by oxidation and nitrosation of nicotine and is produced during the curing, aging, processing, and smoking of tobacco. NNK has been found in tobacco at levels up to 35 mg/kg, in snuff up to 8.3 mg/kg, and in cigarette smoke up to 0.5 mg per cigarette (179, 193). Common cigarette filters considerably reduce the amount of NNK that reaches the smoker. NNK is extracted from snuff by the saliva of users, and as much as 0.2 μg/g of saliva has been measured. Potential exposure to NNK is widespread also among those exposed to sidestream smoke and has been detected at 0.2–15.7 μg/ cigarette. Evidence from one comparative study of tobacco-specific nitrosamines in cigarettes suggests that levels of NNK (measured as a sum of all tobacco-specific nitrosamines) are higher in non-Moldovan cigarette tobacco and Moldovan blended cigarettes, suggesting that current tobacco production and manufacturing technologies may create conditions that favor N-nitrosation of alkaloids and other tobacco constituents.

Definition

ChEBI: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one is a nitrosamine and a member of pyridines.

General Description

Pale yellow crystalline solid.

Air & Water Reactions

4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE may be sensitive to prolonged exposure to air and light.

Reactivity Profile

A nitrated amine and ketone. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

Fire Hazard

Flash point data for 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE are not available; however, 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE is probably combustible.

Safety Profile

Confirmed carcinogen with experimental carcinogenic and neoplastigenic data. An experimental teratogen. Mutation data reported. A flammable liquid. When heated to decomposition it emits toxic fumes of NOx.

Carcinogenicity

4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone (NNK) is reasonably anticipated to be a human carcinogen based on sufficient evidence of carcinogenicity from studies in experimental animals.

4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE Preparation Products And Raw materials

Raw materials

Preparation Products

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4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE Suppliers

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64091-91-4, 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONERelated Search:

4-(N-METHYL-N-NITROSOAMINO)-1-(3-PYRIDYL-D4)-1-BUTANONE 4-(carbethoxynitrosamino)-1-(3-pyridyl)-1-butanone 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone N-b-D-Glucuronide 4-(Acetoxymethyl)nitrosamino]-1-(3-pyridyl)-1-butanone 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE NNK-d3, 4-(Methyl-d3-nitrosoamino)-1-(3-pyridinyl)-1-butanone 2-HYDROXYIMINO-4-METHYLNITROSAMINO-1-(3-PYRIDYL)-1-BUTANONE (RS)-4-(N-METHYL-N-NITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE, [PYRIDYL-5-3H]-

4-(1-Methyl-2-oxohydrazino)-1-(3-pyridinyl)-1-butanone

4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanon

4-(nitrosoamino-n-methyl)-1-(3-pyridyl)-1-butanone

4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone

1-(3-Pyridyl)-4-(methylnitrosoamino)-1-butanone

3-Pyridyl 3-(N-methyl-N-nitrosoamino)propyl ketone

4-(N-Methylnitrosoamino)-1-(3-pyridyl)-1-butanone

4-(N-Nitrosomethylamino)-1-(3-pyridyl)butan-1-one

4-[Methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

Chebi:32692

Nnk (carcinogen)

4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone,4-(Methylnitrosamino)-1-(3-pyridinyl)-1-butanone, NNK

4-(N-METHYL-N-NITROSOAMINO)-1-(3-PYRIDYL)-1-BUTANONE

4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE

4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE

NNK 100 UG/ML IN NONANE/ETHANOL (9:1)

4-(MethylnitrosaMino)-1-(3-pyridyl)-1-butanone (1.0 Mg/ML in Acetonitrile)

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) solution

4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanon

4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 98+%

4-(Methylnitrosamino)-1-(3-pyridinyl)-1-butanone, NNK

4-(n-methyl-n-nitrosamino)-1-(3-pyridyl)-1-butanone

4-(n-methyl-n-nitrosoamino)-4-(3-pyridyl)-1-butanone

4-(N-Nitroso-N-methylamino)-1-(3-pyridyl)-1-butanone

ketone,3-pyridyl3-(n-methyl-n-nitrosamino)propyl

n-methyl-n-nitroso-4-oxo-4-(3-pyridyl)butylamine

NNK

4-(METHYLNITROSAMINE)-1-(3-PYRIDYL)-1-BUTANONE

4-(NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE

4-(METHYLNITROSAMINO)-1-(3-PYRIDIYL)-1-BUTANONE

4-(METHYLNITROSAMINO)-(3-PYRIDYL)-1-BUTANONE

4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-BUTANONE

4-(N-METHYLNITROSAMINO)-1-(3-PYRIDINYL)-1-BUTANONE

4-(METHYL-N-NITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE

Nicotine-derived nitrosamine ketone

Bcl2,inhibit,Inhibitor,NNK,Nicotine-nitrosated derivative,Lung cancer,c-Myc,Phosphorylation,Cell proliferation,Endogenous Metabolite

N-Nitrosonornicotine-ketone(mixture of isomers)

5-(N-Methyl-N-Nitrosamino)-1-(3-pyridyl)-1-butanone

4-(N-Methyl-N-nitrosoamino)-1-(3-pyridyl)-1-butanone in acetonitrile

NNK, 10 mM in DMSO

64091-91-4

Mutagenesis Research Chemicals

Aromatics

Nicotine Derivatives