[2-(butanoylsulfanyl)ethyl]trimethylazanium iodide

• ChemBase编号: 102106
• 分子式: C9H20INOS
• 平均质量: 317.23067
• 单一同位素质量: 317.03103327
• SMILES: [I-].CCCC(=O)SCC[N+](C)(C)C
• Canonical SMILES: CCCC(=O)SCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: WEQAAFZDJROSBF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(butanoylsulfanyl)ethyl]trimethylazanium iodide
• IUPAC传统名: butyrylthiocholine iodide
• 别名: (2-巯乙基)三甲基碘化铵丁酸酯; 碘化-S-丁酰硫代胆碱; S-正丁酰基硫代碘化胆碱; S-Butyrylthiocholine iodide; (2-Mercaptoethyl)trimethylammonium iodide butyrate; Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, Iodide; Butyric acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium Iodide; S-Butyrylthiocholine Iodide; (2-Mercaptoethyl)trimethylammonium Iodide, butyrate (6CI,7CI); Ammonium, (2-mercaptoethyl)trimethyl-, Iodide, butyrate (8CI); S-Butyrylthiocholine iodide, 2-(Mercaptoethyl)trimethylamomonium iodide butyrate; BUTYRYLTHIOCHOLINE IODIDE

登记号

• CAS号: 1866-16-6
• EC号: 217-475-7
• MDL号: MFCD00011845
• Beilstein号: 3729509
• PubChem SID: 162088367; 24891692
• PubChem CID: 74630

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.5810952
• LogD (pH = 7.4): -2.5810952
• Log P: -2.5810952
• 摩尔折射率: 67.0723 cm^3
• 极化性: 21.945974 Å^3
• 极化表面积: 17.07 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

• 熔点: 170°C; 171-174 °C; 171-174 °C(lit.); 172-176°C

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: Light Sensitive & Hygroscopic
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%; ≥99.0% (AT); 98%
• 级别: puriss.
• 杂质: ≤0.2% water
• 产品质量级别: PREMIUM
• 线性分子式: (CH3)3N(I)CH2CH2SCOCH2CH2CH3

详细说明

MP Biomedicals - 02100173

Crystalline
Purity: 98%
Preferred substrate for determination of plasma cholinesterase variants.

Sigma Aldrich - B3253

包装
5, 25 g in glass bottle

Sigma Aldrich - 20820

Other Notes
血浆胆碱酯酶变异体测定的首选底物1

Toronto Research Chemicals - B810500

Butyrylthiocholine Iodide is used as a chromogenic substrate for cholinesterases.

参考文献

• Whittaker, M., et al., Clin. Chem. , 29 : 1746, (1983).
• Whittaker, M. et al..: Clin. Chem., 29, 1746 (1983)
• Masson, P. et al.: Biochim. Biophys. Acta Prot. Struc. Mol. Enzymol., 1433, 281 (1983)