1-nitrosopyrrolidine

• ChemBase编号: 155784
• 分子式: C4H8N2O
• 平均质量: 100.11912
• 单一同位素质量: 100.06366289
• SMILES: C1CCN(C1)N=O
• Canonical SMILES: O=NN1CCCC1
• InChI: InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
• InChIKey: WNYADZVDBIBLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-nitrosopyrrolidine
• IUPAC传统名: N-nitrosopyrrolidine
• 别名: N-Nitrosopyrrolidine; NPYR; 1-Nitrosopyrrolidine; NSC 18797; 1-Nitrosopyrrolidine

登记号

• CAS号: 930-55-2
• EC号: 213-218-8
• MDL号: MFCD00003166
• PubChem SID: 24849726; 162249922
• PubChem CID: 13591

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4439237
• LogD (pH = 7.4): 0.4444051
• Log P: 0.44441128
• 摩尔折射率: 27.5915 cm^3
• 极化性: 9.874824 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Light-Yellow Oil
• 沸点: 214 °C(lit.)
• 闪点: 208.4 °F; 98 °C
• 密度: 1.085 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.489(lit.)

安全信息

• 保存条件: Refrigerator
• RTECS编号: UY1575000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H351
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C4H8N2O

详细说明

Sigma Aldrich - 158240

Biochem/physiol Actions
Induces hepatocellular carcinomas and lung adenomas in mice. Forms DNA adducts that primarily result in A:T to G:C mutations.
包装
10 g in glass bottle
Application
1-Nitrosopyrrolidine can be used to study carcinogens and cancer. Metabolism of nitrosamines in vivo has been tested in rats.1-Nitrosopyrrolidine has been used in a study to assess nitric oxide and spontaneous motility in chick embryos.

Toronto Research Chemicals - N545950

One of the N-nitroso compounds (NOCs) implicated in human colon carcinogenesis, but the toxicological mechanisms involved have not been elucidated.

参考文献

• Singer, S., et al.: J. Med. Chem., 28, 1088 (1985)
• Tomatis, L., et al.: Carcinogenesis, 18, 97 (1985)
• Helguera, A., et al.: Toxicol. Appl. Pharmacol., 221, 189 (1985)