(2-hydroxyethyl)trimethylazanium 4-methylbenzene-1-sulfonate

• ChemBase编号: 78392
• 分子式: C12H21NO4S
• 平均质量: 275.36444
• 单一同位素质量: 275.11912916
• SMILES: [N+](C)(C)(C)CCO.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].OCC[N+](C)(C)C
• InChI: InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: DVGVMQVOCJNXNJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-hydroxyethyl)trimethylazanium 4-methylbenzene-1-sulfonate
• IUPAC传统名: choline tosylate
• 别名: 甲苯磺酸胆碱; (2-羟乙基)三甲基铵盐; 胆碱 对甲苯磺酸盐; (2-Hydroxyethyl)trimethylammonium p-toluenesulfonate; Choline p-toluenesulfonate; 2-Hydroxy-N,N,N-trimethylethanaminium 4-methylbenzenesulfonate; Choline tosylate; 2-Hydroxy-N,N,N-trimethylethanaminium 4-methylbenzenesulphonate; Choline toluene-4-sulphonate; (2-Hydroxyethyl)trimethylammonium toluene-4-sulphonate 99%; Choline p-toluenesulfonate salt

登记号

• CAS号: 55357-38-5
• MDL号: MFCD00079051
• PubChem SID: 162043161
• PubChem CID: 10923804

理论计算性质

• Acid pKa: -2.1372879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• 摩尔折射率: 40.6 cm^3
• 极化性: 16.615282 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105-108°C

安全信息

• 保存注意事项: Hygroscopic; Irritant/Hygroscopic/Light Sensitive/Store under Argon
• 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: 否
• 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

产品相关信息

• 纯度: ~99%; 95+%; 97%
• 简要说明: cationic

详细说明

Sigma Aldrich - C5787

Application
For use with organic solvents.
Biochem/physiol Actions
Acyl group acceptor
Substrates
Choline acetyltransferase substrate