1-nitroso(2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase ID: 175505
• Molecular Formular: C4H9N3O
• Molecular Mass: 115.13376
• Monoisotopic Mass: 115.07456192
• SMILES: C1CNCCN1N=O
• Canonical SMILES: O=NN1CCNCC1
• InChI: InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2
• InChIKey: CVTIZMOISGMZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitroso(2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC Traditional name: 1-nitroso(2,2,3,3,5,5,6,6-^2H₈)piperazine
• Synonyms: 1-Nitrosopiperazine-d8; N-Mononitrosopiperazine-d8; NSC 50269-d8; NSC 525340-d8; N-Nitrosopiperazine-d8

Database IDs

• CAS Number: 1330180-56-7
• PubChem SID: 164231415
• PubChem CID: 71751143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5324166
• LogD (pH = 7.4): -2.0578318
• Log P: -0.49731454
• Molar Refractivity: 30.8059 cm^3
• Polarizability: 11.403679 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N545352

Labelled N-Nitrosopiperazine (N545350). A carcinogenic nitrosocompound.

REFERENCES

• Wong, H., et al.: Carcinogenesis, 24, 291 (2003)
• Gonzalez-Mancebo, S., et al.: Mutat. Res., 558, 45 (2003)
• Gonzalez, M., et al.: Bioorg. Med. Chem., 13, 601 (2003)