1-nitroso(2,2,5,5-2H4)pyrrolidine

• ChemBase ID: 175513
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitroso(2,2,5,5-^2H₄)pyrrolidine
• IUPAC Traditional name: 1-nitroso(2,2,5,5-^2H₄)pyrrolidine
• Synonyms: N-Nitrosopyrrolidine-d4; NPYR-d4; NSC 18797-d4; 1-Nitrosopyrrolidine-d4

Database IDs

• PubChem SID: 164231423
• PubChem CID: 71751146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4439237
• LogD (pH = 7.4): 0.4444051
• Log P: 0.44441128
• Molar Refractivity: 27.5915 cm^3
• Polarizability: 9.874824 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N545952

Labelled 1-Nitrosopyrrolidine (N545950). One of the N-nitroso compounds (NOCs) implicated in human colon carcinogenesis, but the toxicological mechanisms involved have not been elucidated.

REFERENCES

• 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)