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

• ChemBase编号: 175489
• 分子式: C4H8N2O2
• 平均质量: 116.11852
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-nitroso(3,3,5,5-^2H₄)morpholine
• IUPAC传统名: 4-nitroso(3,3,5,5-^2H₄)morpholine
• 别名: 4-Nitrosomorpholine-d4; NSC 139-d4; Nitrosomorpholine-d4; N-Nitrosomorpholine-d4

登记号

• PubChem SID: 164231399
• PubChem CID: 151686

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.180226
• LogD (pH = 7.4): -0.17989092
• Log P: -0.17988662
• 摩尔折射率: 29.125 cm^3
• 极化性: 10.629865 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

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.

参考文献

• 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)