1-(2H3)methyl-4-nitrosopiperazine

• ChemBase ID: 174060
• Molecular Formular: C5H11N3O
• Molecular Mass: 129.16034
• Monoisotopic Mass: 129.09021199
• SMILES: C1CN(CCN1N=O)C
• Canonical SMILES: O=NN1CCN(CC1)C
• InChI: InChI=1S/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3
• InChIKey: CEAIOKFZXJMDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-4-nitrosopiperazine
• IUPAC Traditional name: 1-(^2H₃)methyl-4-nitrosopiperazine
• Synonyms: 1-(Methyl-d3)-4-nitrosopiperazine; 1-Nitroso-4-(methyl-d3)piperazine; N-Nitroso-N'-(methyl-d3)piperazine; NSC 523886-d3; N-(Methyl-d3)-N'-nitrosopiperazine

Database IDs

• PubChem SID: 164229970
• PubChem CID: 46782291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4529862
• LogD (pH = 7.4): -0.7100253
• Log P: -0.1142666
• Molar Refractivity: 36.1006 cm^3
• Polarizability: 13.231833 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M325802

Labelled N-nitrosopiperazine derivative; shows strong nasal carcinogenicity and genotoxicity after low dose inhalation.

REFERENCES

• Sabadie, N., et al.: Cancer Res., 40, 119 (1980)
• Kuchenmeister, F., et al.: Toxicol. Lett., 88, 29 (1980)
• Mathison, B., et al.: Mutat. Res., 380, 77 (1980)