[2-(acetyloxy)propyl]trimethylazanium chloride

• ChemBase编号: 102054
• 分子式: C8H18ClNO2
• 平均质量: 195.68702
• 单一同位素质量: 195.1026065
• SMILES: [Cl-].CC(C[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CC(C[N+](C)(C)C)OC(=O)C.[Cl-]
• InChI: InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
• InChIKey: JHPHVAVFUYTVCL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(acetyloxy)propyl]trimethylazanium chloride
• IUPAC传统名: methacholine chloride
• 别名: 氯化乙酰-β-甲基胆碱; 氯化乙酰甲基胆碱; 乙酰-β-甲基氯化胆碱; Acetyl-β-methylcholine chloride; Methacholine chloride; Acetyl-β-methylcholine chloride; (2-Acetoxypropyl)trimethylammonium chloride; METHACHOLINE CHLORIDE

登记号

• CAS号: 62-51-1
• EC号: 200-537-2
• MDL号: MFCD00011817
• Beilstein号: 4162373
• PubChem SID: 162088039; 24277821
• PubChem CID: 6114

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.8045688
• LogD (pH = 7.4): -3.8045688
• Log P: -3.8045688
• 摩尔折射率: 55.7643 cm^3
• 极化性: 17.698172 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL (solutions undergo rapid, pH-dependent decomposition at pH > 6.); H2O: soluble50 mg/mL, clear, colorless
• 外观: powder
• 熔点: 171-173 °C(lit.); 171-173°C

安全信息

• 保存条件: 0°C, Desiccate
• RTECS编号: BR5250000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:22
• 安全公开号: 26-36; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C; 2-8°C

药理学性质

• 相关基因信息: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

产品相关信息

• 纯度: ≥98% (TLC); ≥98.0%; 98%
• 级别: SAJ special grade
• 线性分子式: CH3COOCH(CH3)CH2N(Cl)(CH3)3

详细说明

MP Biomedicals - 02190231

(Acetyl-β-methylcholine chloride) Crystalline Cholinergic agonist

Sigma Aldrich - A2251

Biochem/physiol Actions
Metabolically stable analog of acetylcholine; muscarinic agonist. Its ability to constrict airway smooth muscle is used to assess bronchial reactivity in the laboratory and clinically.
包装
25, 100 g in poly bottle