AG003K9U

64091-91-4 | 4-(N-nitrosomethylamino)-1-(3-pyridyl)-1-butanone

AG003K9U

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CAS Number	64091-91-4
Catalog Number	AG003K9U(AGN-PC-00MHF7)
Chemical Name	4-(N-nitrosomethylamino)-1-(3-pyridyl)-1-butanone
IUPAC Name	N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide
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
InChI Key	FLAQQSHRLBFIEZ-UHFFFAOYSA-N
MDL Number	MFCD00274580
Molecular Formula	C10H13N3O2
Molecular Weight	207.2291
SMILES	O=C(C1=CC=CN=C1)CCCN(N=O)C
UN Number	2811
UNII	7S395EDO61
Synonyms	4'-(nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone, 4-(methylnitrosoamino)-1-(3-pyridyl)-1-butanone, 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone, 4-(N-nitrosomethylamino)-1-(3-pyridyl)-1-butanone, NNK cpd, 64091-91-4, NNK (carcinogen), 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone, 4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE, NNK, 1-Butanone, 4-(methylnitrosoamino)-1-(3-pyridinyl)-, 4-(N-Nitroso-N-methylamino)-1-(3-pyridyl)-1-butanone, UNII-7S395EDO61, CCRIS 1150, MFCD00274580, 4-Methylnitrosoamino-1-(3-pyridinyl)-1-butanone, BRN 3548355, N-Methyl-N-nitroso-4-oxo-4-(3-pyridyl)butyl amine, 4-(Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone, 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one, CHEBI:32692, 7S395EDO61, 4-(Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone, 4-[methyl(nitroso)amino]-1-pyridin-3-ylbutan-1-one, Ketone, 3-pyridyl 3-(N-methyl-N-nitrosamino)propyl, 4-(Nitrosoamino-N-methyl)-1-(3-pyridyl)-1-butanone, 4-(N-Methyl-N-nitrosoamino)-4-(3-pyridyl)-1-butanone, 64091-50-5, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-(butanone), 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one, N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide, Ozone/NNK, HSDB 7771, DSSTox_CID_881, N-Nitrosonornicotine ketone, N-Nitrosonornicotine-ketone, AC1L2HS3, DSSTox_GSID_20881, 4-(methylnitrosoamino)-1-(3-pyridyl)-1-butanone, SCHEMBL454516, 1-Butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-, CHEMBL2311069, DTXSID3020881, CTK5C0680, FLAQQSHRLBFIEZ-UHFFFAOYSA-N, ZINC5239470, Tox21_303771, AKOS028109857, LS-1545, NCGC00163358-01, NCGC00357285-01, CAS-64091-91-4, FT-0616837, C16453, N-methyl-N-nitroso-4-oxo-4-(3-pyridyl)butylamine, 3-(N-methyl-N-nitrosamino)propyl 3-pyridyl ketone, 4-(Methyl-nitrosamino)-1-(3-Pyridyl)-1-butanone, 4-(Methylnitrosamino)-1-(3-pyridinyl)-1-butanone, 4-(N-Nitrosomethylamino)-1-(3-pyridyl )-1-butanone, I14-56535, 1-Butanone, 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl), 4-(N-methyl-N-nitrosamino)-4-(3-pyridyl)-1-butanone, 4-(nitrosoamino-N-methyl)-1-(3-pyridyl)-1-butanon e, N-methyl-N-(4-oxo-4-(pyridin-3-yl)butyl)nitrous amide, 4-(1-Methyl-2-oxohydrazino)-1-(3-pyridinyl)-1-butanone #, 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone, analytical standard, 17-Norcorynan,16-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)-, [16(S),20b]- (9CI), 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material, 4-(N-NITROSO-N-METHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE (SEEALSO OZONE/NNK COMBINATION (OZONNKCOMB)), InChI=1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H, nitrosamine ketone, NNK cpd, 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 4- -1- -1-BUTANONE, CID47289, C10-H13-N3-O2, 5-22-14-00731 (Beilstein Handbook Reference), 4-(methylnitrosamino)-1-(3-pyridyl)-1- butanone, C016583, 4'-(nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 4-(N-Nitrosomethylamino)-1-(3-pyridyl)1-butanone, 1-Butanone,4-(methylnitrosoamino)-1-(3-pyridinyl)-, NNK (4-[Methylnitrosamino]-1-[3-pyridyl]-1-butanone), 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone (NNK), NMK,

Complexity	221
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	207.101g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	207.233g/mol
Monoisotopic Mass	207.101g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H317-H351
Packing Group	Ⅲ
Precautionary statements	P280-P301+P310
UN Code	UN 2811

Certificate of Analysis

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