2-chloro-N-(2-oxothiolan-3-yl)acetamide

• ChemBase编号: 31011
• 分子式: C6H8ClNO2S
• 平均质量: 193.65122
• 单一同位素质量: 192.99642718
• SMILES: C1(=O)C(NC(=O)CCl)CCS1
• Canonical SMILES: ClCC(=O)NC1CCSC1=O
• InChI: InChI=1S/C6H8ClNO2S/c7-3-5(9)8-4-1-2-11-6(4)10/h4H,1-3H2,(H,8,9)
• InChIKey: OSXVVUUZQNPXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-oxothiolan-3-yl)acetamide
• IUPAC传统名: 2-chloro-N-(2-oxothiolan-3-yl)acetamide
• 别名: 2-Chloro-N-(tetrahydro-2-oxo-3-thienyl)acetamide; N-Chloroacetyl DL-Homocysteine Thiolactone; 2-Chloro-N-(2-oxo-tetrahydro-thiophen-3-yl)-acetamide; 2-chloro-N-(2-oxothiolan-3-yl)acetamide

登记号

• CAS号: 84611-22-3
• MDL号: MFCD07393747
• PubChem SID: 160994318
• PubChem CID: 6490304

理论计算性质

• Acid pKa: 9.814293
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10583288
• LogD (pH = 7.4): 0.104372516
• Log P: 0.10585154
• 摩尔折射率: 43.9561 cm^3
• 极化性: 17.39589 Å^3
• 极化表面积: 46.17 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

• 疏水性(logP): 0.122

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - C363480

An intermediate in the synthesis of Erdosteine (E596050).Erdosteine is a mucolytic agent used for the treatment of chronic obstructive bronchitis.

参考文献

• Gobetti, M., et al.: Farmaco, Edizione Scientifica, 41, 69 (1986)