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1314916-69-2 molecular structure
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3-(1-nitrosopyrrolidin-2-yl)pyridin-1-ium-1-olate

ChemBase ID: 175497
Molecular Formular: C9H11N3O2
Molecular Mass: 193.20254
Monoisotopic Mass: 193.08512661
SMILES and InChIs

SMILES:
c1c(c[n+](cc1)[O-])C1N(CCC1)N=O
Canonical SMILES:
O=NN1CCCC1c1ccc[n+](c1)[O-]
InChI:
InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2
InChIKey:
ZQELURDMDMQXQV-UHFFFAOYSA-N

Cite this record

CBID:175497 http://www.chembase.cn/molecule-175497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-nitrosopyrrolidin-2-yl)pyridin-1-ium-1-olate
IUPAC Traditional name
3-(1-nitrosopyrrolidin-2-yl)pyridin-1-ium-1-olate
Synonyms
NNN-N-Oxide
3-[(2RS)-1-Nitroso-2-pyrrolidinyl]-pyridine-1-oxide
rac-N'-Nitrosonornicotine 1-N-Oxide
CAS Number
1314916-69-2
PubChem SID
164231407
PubChem CID
127579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N535015 external link Add to cart
PubChem 127579 external link
Data Source Data ID Price
TRC
N535015 external link Add to cart Please log in.
Data Source Data ID
PubChem 127579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.24945056  LogD (pH = 7.4) -0.24918132 
Log P -0.24917787  Molar Refractivity 53.4069 cm3
Polarizability 19.039114 Å3 Polar Surface Area 58.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Yellow to Orange Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N535015 external link
A metabolite of N'-Nitrosonornicotine.

REFERENCES

REFERENCES

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  • • Gorrod, J.W., et al.: Xenobiotica, 9, 209 (1979)
  • • Hoffmann, D., et al.: Cancer Res., 39, 2505 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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