1-ethyl-1-nitrosourea

• ChemBase编号: 127262
• 分子式: C3H7N3O2
• 平均质量: 117.10658
• 单一同位素质量: 117.05382648
• SMILES: CCN(N=O)C(=O)N
• Canonical SMILES: CCN(C(=O)N)N=O
• InChI: InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)
• InChIKey: FUSGACRLAFQQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-nitrosourea; 3-ethyl-3-nitrosourea
• IUPAC系统名: 1-Ethyl-1-nitrosourea
• IUPAC传统名: N-ethyl-N-nitrosourea; 3-ethyl-3-nitrosourea
• 别名: N-Ethylnitrosourea; N-Ethyl-N-nitrosourea; Nitrosoethylurea; ENU; ENU; N-Ethyl-N-nitrosourea; N-Nitroso-N-ethylurea; N-Ethyl-N-nitroso-urea; 1-Ethyl-1-nitrosourea; NSC 45403; N-Nitroso-N-ethyl Urea, Contains 40% water, 1.8 % AcOH

登记号

• CAS号: 759-73-9
• EC号: 212-072-2
• MDL号: MFCD00053635
• Beilstein号: 1761174
• PubChem SID: 24897640; 162221583; 24897681
• PubChem CID: 12967
• CHEBI ID: 23995
• CHEMBL: 167667
• Chemspider ID: 12427
• KEGG ID: C19178
• 维基百科标题: ENU

理论计算性质

• Acid pKa: 14.601915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.17319152
• LogD (pH = 7.4): -0.17319149
• Log P: -0.17319152
• 摩尔折射率: 28.145 cm^3
• 极化性: 9.836974 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO - 50 mg in 0.5 ml DMSO gives a clear yellow solution; with a few small insoluble parti
• 外观: Orange Paste
• 熔点: 103-104°C (dec)
• 分配系数: 0.208
• pKa: 12.317
• pKb: 1.680

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Unstable at RT, Contains approximately 40% Water, 2.0% Acetic
• RTECS编号: YT3150000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 45-46-61-20/21/22; r45, r46, r61, r20/21/22
• 安全公开号: 53-22-36/37/39-45; s22, s36/37/39, s45
• GHS危险品标识: gHS health hazard; gHS skull and crossbones; GHS06; GHS08
• GHS警示词: DANGER; Danger
• 半数致死量: 300 mg kg^-1 (oral, rat)
• GHS危险声明: 301, 312, 332, 350, 360; H301-H312-H332-H350-H360
• GHS警示性声明: 280, 308+313; P201-P280-P301 + P310-P308 + P313
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: -20°C

产品相关信息

• 其他组分: aqueous acetic acid as stabilizer

详细说明

Sigma Aldrich - N8509

Biochem/physiol Actions
DNA alkylating agent that is carcinogenic in many animal species. Induces benign and malignant tumors of numerous types, including the nervous tissue, stomach, esophagus, pancreas, respiratory tract, intestine, lymphoreticular tissues, skin, and kidney.
包装
Weight on dry basis.

Sigma Aldrich - N3385

Biochem/physiol Actions
DNA alkylating agent that is carcinogenic in many animal species. Induces benign and malignant tumors of numerous types, including the nervous tissue, stomach, esophagus, pancreas, respiratory tract, intestine, lymphoreticular tissues, skin, and kidney.
Caution
Injecting any compatible solvent permits preparation of any desired strength solution without exposure.
包装
Packaged in a 100 mL serum bottle with butyl rubber stopper and aluminum tear seal.
Reconstitution
Dissolving the contents in 100 mL of solvent yields a 1% solution.
法律信息
Isopac is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - N526100

Precursor of Diazoethane

参考文献

• 1. Chemistry--A European Journal, 15(12)
• 2923-2931, (12)
• Journal of the American Chemical Society, 129(12)
• 6210-6215, (2007).