4-nitroso(3,3,5,5-2H4)morpholine

• ChemBase ID: 175489
• Molecular Formular: C4H8N2O2
• Molecular Mass: 116.11852
• Monoisotopic Mass: 116.05857751
• SMILES: C1OCCN(C1)N=O
• Canonical SMILES: O=NN1CCOCC1
• InChI: InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
• InChIKey: ZKXDGKXYMTYWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitroso(3,3,5,5-^2H₄)morpholine
• IUPAC Traditional name: 4-nitroso(3,3,5,5-^2H₄)morpholine
• Synonyms: 4-Nitrosomorpholine-d4; NSC 139-d4; Nitrosomorpholine-d4; N-Nitrosomorpholine-d4

Database IDs

• PubChem SID: 164231399
• PubChem CID: 151686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.180226
• LogD (pH = 7.4): -0.17989092
• Log P: -0.17988662
• Molar Refractivity: 29.125 cm^3
• Polarizability: 10.629865 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N529987

Labelled N-Nitrosomorpholine (N529985). It is a frequently used genotoxic model carcinogen. Toxicogenomic analysis of N-Nitrosomorpholine induced changes in rat liver.

REFERENCES

• Cunningham, M., et al.: Toxicol. Sci., 70, 157 (2002)
• Ashida, S., et al.: Cancer Res., 64, 5963 (2002)
• Donninger, H., et al.: Oncogene, 23, 8065 (2002)