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930-55-2 molecular structure
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1-nitrosopyrrolidine

ChemBase ID: 155784
Molecular Formular: C4H8N2O
Molecular Mass: 100.11912
Monoisotopic Mass: 100.06366289
SMILES and InChIs

SMILES:
C1CCN(C1)N=O
Canonical SMILES:
O=NN1CCCC1
InChI:
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
InChIKey:
WNYADZVDBIBLJJ-UHFFFAOYSA-N

Cite this record

CBID:155784 http://www.chembase.cn/molecule-155784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitrosopyrrolidine
IUPAC Traditional name
N-nitrosopyrrolidine
Synonyms
N-Nitrosopyrrolidine
NPYR
1-Nitrosopyrrolidine
NSC 18797
1-Nitrosopyrrolidine
CAS Number
930-55-2
EC Number
213-218-8
MDL Number
MFCD00003166
PubChem SID
162249922
24849726
PubChem CID
13591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4439237  LogD (pH = 7.4) 0.4444051 
Log P 0.44441128  Molar Refractivity 27.5915 cm3
Polarizability 9.874824 Å3 Polar Surface Area 32.67 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
Light-Yellow Oil expand Show data source
Boiling Point
214 °C(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
1.085 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.489(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
UY1575000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H8N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 158240 external link
Biochem/physiol Actions
Induces hepatocellular carcinomas and lung adenomas in mice. Forms DNA adducts that primarily result in A:T to G:C mutations.
Packaging
10 g in glass bottle
Application
1-Nitrosopyrrolidine can be used to study carcinogens and cancer. Metabolism of nitrosamines in vivo has been tested in rats.1-Nitrosopyrrolidine has been used in a study to assess nitric oxide and spontaneous motility in chick embryos.
Toronto Research Chemicals - N545950 external link
One of the N-nitroso compounds (NOCs) implicated in human colon carcinogenesis, but the toxicological mechanisms involved have not been elucidated.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Singer, S., et al.: J. Med. Chem., 28, 1088 (1985)
  • • Tomatis, L., et al.: Carcinogenesis, 18, 97 (1985)
  • • Helguera, A., et al.: Toxicol. Appl. Pharmacol., 221, 189 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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