1-nitroso(2,2,6,6-2H4)piperidine

• ChemBase ID: 175507
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1CCCCN1N=O
• Canonical SMILES: O=NN1CCCCC1
• InChI: InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
• InChIKey: UWSDONTXWQOZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitroso(2,2,6,6-^2H₄)piperidine
• IUPAC Traditional name: 1-nitroso(2,2,6,6-^2H₄)piperidine
• Synonyms: 1-Nitrosopiperidine-d4; NPI-d4; NPIP-d4; NSC 138-d4; N-Nitrosopiperidine-d4

Database IDs

• CAS Number: 99389-11-4
• PubChem SID: 164231417
• PubChem CID: 71751144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88849235
• LogD (pH = 7.4): 0.8889738
• Log P: 0.88898
• Molar Refractivity: 32.1925 cm^3
• Polarizability: 11.702389 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Brown Oil

Safety Information

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

DETAILS

Toronto Research Chemicals - N545373

Labelled N-Nitrosopiperidine (N545370). A carcinogenic nitrosocompound.

REFERENCES

• Bos, J., et al.: Cancer Res., 49, 4682 (1989)
• Wong, H., et al.: Carcinogenesis, 24, 291 (1989)
• Gonzalez-Mancebo, S., et al.: Mutat. Res., 558, 45 (1989)
• Gonzalez, M., et al.: Bioorg. Med. Chem., 13, 601 (1989)