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N-NITROSOGUVACOLINE

CAS No.:
55557-02-3
Catalog Number:
AG00DFG3
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00DFG3
Chemical Name:
N-NITROSOGUVACOLINE
CAS Number:
55557-02-3
MDL Number:
MFCD01711711
IUPAC Name:
methyl 1-nitroso-3,6-dihydro-2H-pyridine-5-carboxylate
InChI:
InChI=1S/C7H10N2O3/c1-12-7(10)6-3-2-4-9(5-6)8-11/h3H,2,4-5H2,1H3
InChI Key:
NXEUEKXJAAVKCT-UHFFFAOYSA-N
Properties
Complexity:
225  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.069g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.168g/mol
Monoisotopic Mass:
170.069g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  
Literature
Title Journal
Mutagenic activation of betel quid-specific N-nitrosamines catalyzed by human cytochrome P450 coexpressed with NADPH-cytochrome P450 reductase in Salmonella typhimurium YG7108. Mutation research 20050307
A study of betel quid carcinogenesis--VIII. Carcinogenicity of 3-(methylnitrosamino)propionaldehyde in F344 rats. Carcinogenesis 19920301
Properties