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N-NITROSOANATABINE

CAS No.:
887407-16-1
Catalog Number:
AG004CS9
Molecular Formula:
C10H11N3O
Molecular Weight:
189.2138
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Product Description
Catalog Number:
AG004CS9
Chemical Name:
N-NITROSOANATABINE
CAS Number:
887407-16-1
Molecular Formula:
C10H11N3O
Molecular Weight:
189.2138
MDL Number:
MFCD01632691
IUPAC Name:
3-(1-nitroso-3,6-dihydro-2H-pyridin-2-yl)pyridine
InChI:
InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2
InChI Key:
ZJOFAFWTOKDIFH-UHFFFAOYSA-N
SMILES:
O=NN1CC=CCC1c1cccnc1
Properties
Complexity:
229  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.09g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
189.218g/mol
Monoisotopic Mass:
189.09g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3  
Literature
Title Journal
In vitro metabolism of N'-Nitrosonornicotine catalyzed by cytochrome P450 2A13 and its inhibition by nicotine, N'-Nitrosoanatabine and N'-Nitrosoanabasine. Chemico-biological interactions 20161225
Determination of tobacco-specific N-nitrosamines in urine of smokers and non-smokers. Biomarkers : biochemical indicators of exposure, response, and susceptibility to chemicals 20091201
Analysis of tobacco-specific nitrosamines in Moldovan cigarette tobacco. Journal of agricultural and food chemistry 20020508
Smoke yields of tobacco-specific nitrosamines in relation to FTC tar level and cigarette manufacturer: analysis of the Massachusetts Benchmark Study. Public health reports (Washington, D.C. : 1974) 20010101
Properties