4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
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4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
structure -
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CAS No:
64091-91-4
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Formula:
C10H13N3O2
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Chemical Name:
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
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Synonyms:
1-Butanone,4-(methylnitrosoamino)-1-(3-pyridinyl)-;4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone;4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone;NNK;4-(Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone;4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone;4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanone;NNK (carcinogen);4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;4-(Methylintrosamino)-1-(3-pyridyl)-1-butanone;4-(Methylnitrosamine)-1-(3-pyridyl)-1-butanone;96552-68-0;121268-99-3;64173-37-1;64142-44-5;87876-94-6
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CAS No:
Characteristics
62.6
0.00 (est)
less than 1 (NTP, 1992)
71-73 °C
423.9±25.0 °C at 760 mmHg
9℃
1.557
In water, 1.03X10+5 mg/L at 25 deg C (est)
Amber Vial, -20°C Freezer
6.8X10-5 mm Hg at 25 deg C (est)
LD50 intraperitoneal in mouse: 1gm/kg
Safety Information
II
6.1
2811
3
26/27/28-45-43-40-22-39/23/24/25-23/24/25-11
45-53-36/37-16
OB6465000
Xn,T,F
Stable. Incompatible with strong oxidizing agents.
P280-P301 + P310
H301-H317-H351
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone Use and Manufacturing
This compound was present in the highest concentrations in smokeless tobacco out ofthe nitrosamines identified. It is likely to be important in the etiology of cancers of the lung, oral cavity, and pancreas in people who use tabacco products. Readily produces cancer in rats and hamsters. Carcinogen.
Computed Properties
Molecular Weight:207.23
XLogP3:0.8
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:207.100776666
Monoisotopic Mass:207.100776666
Topological Polar Surface Area:62.6
Heavy Atom Count:15
Complexity:221
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
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