3-chloro-4-(dichloromethyl)-5-hydroxy-2,5-dihydrofuran-2-one

• ChemBase编号: 128477
• 分子式: C5H3Cl3O3
• 平均质量: 217.43452
• 单一同位素质量: 215.914777
• SMILES: O=C1OC(O)C(=C1Cl)C(Cl)Cl
• Canonical SMILES: ClC(C1=C(Cl)C(=O)OC1O)Cl
• InChI: InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H
• InChIKey: WNTRMRXAGJOLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-(dichloromethyl)-5-hydroxy-2,5-dihydrofuran-2-one
• IUPAC传统名: mutagen X
• 别名: MX (Bacterial Mutagen); 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone; Mutagen X; Mutagen X; MX

登记号

• CAS号: 77439-76-0
• PubChem SID: 162222784
• PubChem CID: 53665
• KEGG ID: C19205
• 维基百科标题: Mutagen_X

理论计算性质

• Acid pKa: 11.479716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5472257
• LogD (pH = 7.4): 1.5471901
• Log P: 1.5472262
• 摩尔折射率: 41.2304 cm^3
• 极化性: 16.307913 Å^3
• 极化表面积: 46.53 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: Orange Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C365665

Mutagen X (MX) is a chlorinated furanone that accounts for more of the mutagenic activity of drinking water than any other disinfection byproduct. DNA damages provoked by the six mutagens (furylframide, MX, 4-nitroquinoline N-oxide, sodium azide, 1-nitrop

参考文献

• Hakulinen, P., et al.: Toxicol. Lett., 151, 439 (2004)
• Richardson, S., et al.: Mutat. Res., 636, 178 (2004)
• Kim, J., et al.: Environ. Toxicol., 23, 319 (2004)