1,1,3-tris(2-chloroethyl)urea

• ChemBase编号: 179317
• 分子式: C7H13Cl3N2O
• 平均质量: 247.54992
• 单一同位素质量: 246.00934609
• SMILES: N(C(=O)NCCCl)(CCCl)CCCl
• Canonical SMILES: ClCCNC(=O)N(CCCl)CCCl
• InChI: InChI=1S/C7H13Cl3N2O/c8-1-4-11-7(13)12(5-2-9)6-3-10/h1-6H2,(H,11,13)
• InChIKey: JAPJXWYJPQGRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,3-tris(2-chloroethyl)urea
• IUPAC传统名: 1,1,3-tris(2-chloroethyl)urea
• 别名: N,N,N-Tris(2-chloroethyl)urea; 1,3,3-Tris(2-chloroethyl)urea; Tris-(2-chloroethyl)urea

登记号

• CAS号: 71162-64-6
• PubChem SID: 164235227
• PubChem CID: 45040659

理论计算性质

• Acid pKa: 12.261043
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.3006637
• LogD (pH = 7.4): 1.3006586
• Log P: 1.3006638
• 摩尔折射率: 55.8626 cm^3
• 极化性: 21.65216 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 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

详细说明

Toronto Research Chemicals - T887850

Chlorinated derivatives of nitrosotrialkylureas; carcinogenic, inducing tumors of the nonglandular stomach and of the lungs.

参考文献

• Rehm, S., et al.: Am. J. Pathology, 139, 2, 413 (1991)
• Wang, Y., et al.: Cancer Res., 64, 1647 (1991)