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Related CAS#:
64091-91-4 64091-50-5
86270-92-0 764661-24-7
76014-82-9 151028-45-4
127686-49-1 350508-26-8

64091-91-4

64091-91-4 structure
64091-91-4 structure
  • Name: nnk
  • Chemical Name: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one
  • CAS Number: 64091-91-4
  • Molecular Formula: C10H13N3O2
  • Molecular Weight: 207.229
  • Catalog: analytical chemistry Standard Food and beverage standards
  • Create Date: 2019-01-14 18:39:51
  • Modify Date: 2024-01-05 17:56:39
  • NNK is a nicotine-nitrosated derivative. NNK simultaneously stimulates Bcl2 phosphorylation exclusively at Ser70 and c-Myc at Thr58 and Ser62 through activation of both ERK1/2 and PKCα[1]. NNK induces survival and proliferation of human lung cancer cells. NNK can be used for lung cancer mice model structure[2].
Name 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one
Synonyms 4-[Methyl(nitroso)amino]-1-(3-pyridinyl)-1-butanone
Nicotine-derived nitrosamine ketone
1-Butanone, 4-(methylnitrosoamino)-1-(3-pyridinyl)-
4-(n-nitrosomethylamino)-1-(3-pyridyl)-1-butanone
4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone
N-Nitrosonornicotine ketone
NNK
Ozone/NNK
MFCD00274580
N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide
1-Butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-
4-[Methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
Description NNK is a nicotine-nitrosated derivative. NNK simultaneously stimulates Bcl2 phosphorylation exclusively at Ser70 and c-Myc at Thr58 and Ser62 through activation of both ERK1/2 and PKCα[1]. NNK induces survival and proliferation of human lung cancer cells. NNK can be used for lung cancer mice model structure[2].
Related Catalog
Target

Human Endogenous Metabolite
In Vitro NNK (100 pM; 0-60 min) stimulates activation of PKCα and MAPKs ERK1/2 that directly induce c-Myc phosphorylation[1]. NNK (100 pM; 96 hours) enhances proliferation of cells expressing WT but not AA c-Myc mutant[1]. Western Blot Analysis Cell Line: NCI-H82 cells[1] Concentration: 100 pM Incubation Time: 0-60 min Result: Stimulated activation of PKCα and MAPKs ERK1/2 that directly induced c-Myc phosphorylation. Apoptosis Analysis Cell Line: H1299 lung cancer cells[1] Concentration: 100 pM Incubation Time: 96 hours Result: Enhanced proliferation of cells expressing WT but not T58A/S62A c-Myc mutant.
References

[1]. Jin Z, Gao F, Flagg T, Deng X. Tobacco-specific nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone promotes functional cooperation of Bcl2 and c-Myc through phosphorylation in regulating cell survival and proliferation. J Biol Chem. 2004;279(38):40209-40219.

[2]. Castonguay A, Pepin P, Stoner GD. Lung tumorigenicity of NNK given orally to A/J mice: its application to chemopreventive efficacy studies. Exp Lung Res. 1991;17(2):485-499.
Density 1.2±0.1 g/cm3
Boiling Point 423.9±25.0 °C at 760 mmHg
Melting Point 63-65ºC
Molecular Formula C10H13N3O2
Molecular Weight 207.229
Flash Point 210.2±23.2 °C
Exact Mass 207.100784
PSA 62.63000
LogP 0.09
Vapour Pressure 0.0±1.0 mmHg at 25°C
Index of Refraction 1.557
Storage condition Amber Vial, -20°C Freezer
Stability Stable. Incompatible with strong oxidizing agents.

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OB6465000
CHEMICAL NAME :
Ketone, 3-pyridyl 3-(N-methyl-N-nitrosamino)propyl
CAS REGISTRY NUMBER :
64091-91-4
BEILSTEIN REFERENCE NO. :
3548355
LAST UPDATED :
199612
DATA ITEMS CITED :
52
MOLECULAR FORMULA :
C10-H13-N3-O2
MOLECULAR WEIGHT :
207.26
WISWESSER LINE NOTATION :
T6NJ CV3N1&NO

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2156 mg/kg/61W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
68396 ug/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
880 mg/kg/95W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Lungs, Thorax, or Respiration - tumors Gastrointestinal - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
41452 ug/kg
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
960 mg/kg/95W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Lungs, Thorax, or Respiration - tumors Gastrointestinal - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
20 mg/kg female 15 day(s) after conception
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Reproductive - Tumorigenic effects - transplacental tumorigenesis
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
1504 mg/kg/25W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intratracheal
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
50 ug/kg
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Gastrointestinal - tumors Reproductive - Tumorigenic effects - transplacental tumorigenesis
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
880 mg/kg/7W-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
93 mg/kg
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2700 mg/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
68396 ug/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2700 mg/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Sense Organs and Special Senses (Olfaction) - tumors Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
106 mg/kg/20W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
166 mg/kg/7W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg/3D-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors Reproductive - Tumorigenic effects - transplacental tumorigenesis
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg/3D-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Reproductive - Tumorigenic effects - transplacental tumorigenesis Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
400 mg/kg/16W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Lungs, Thorax, or Respiration - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intratracheal
DOSE :
50 mg/kg
SEX/DURATION :
female 15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Tumorigenic effects - transplacental tumorigenesis
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Morphological transformation
TYPE OF TEST :
DNA damage
TYPE OF TEST :
DNA adduct
TYPE OF TEST :
DNA adduct
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
DNA damage

MUTATION DATA

TYPE OF TEST :
Unscheduled DNA synthesis
TEST SYSTEM :
Rodent - rabbit Cells - not otherwise specified
DOSE/DURATION :
2 mmol/L
REFERENCE :
CBTOE2 Cell Biology and Toxicology. (Princeton Scientific Pub., Inc., 301 N. Harrison St., CN 5279, Princeton, NJ 08540) V.1- 1984- Volume(issue)/page/year: 6,399,1990 *** REVIEWS *** IARC Cancer Review:Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 37,209,1985 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 37,209,1985 IARC Cancer Review:Group 2B IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987
Symbol GHS06 GHS08
GHS06, GHS08
Signal Word Danger
Hazard Statements H301-H317-H351
Precautionary Statements P280-P301 + P310
Personal Protective Equipment Eyeshields;Faceshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges
Hazard Codes Xn
Risk Phrases R26/27/28;R45
Safety Phrases S45-S53
RIDADR UN 2811
RTECS OB6465000
Packaging Group II
Hazard Class 6.1
Precursor  1

DownStream  1


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