2-(trimethylazaniumyl)ethyl carbamate chloride

• ChemBase编号: 126395
• 分子式: C6H15ClN2O2
• 平均质量: 182.6485
• 单一同位素质量: 182.08220541
• SMILES: [Cl-].O=C(OCC[N+](C)(C)C)N
• Canonical SMILES: NC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
• InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trimethylazaniumyl)ethyl carbamate chloride
• IUPAC传统名: lentine chloride
• 商标名: Miostat
• 别名: 卡巴可; (2-Hydroxyethyl)trimethylammonium chloride carbamate; Carbachol; Carbamylcholine chloride; Carbamoylcholine chloride; (2-Carbamoyloxyethyl)trimethylammonium Chloride; (2-Hydroxyethyl)trimethyl ammonium Chloride Carbamate; Carbachol Chloride; Carbacholin; Carbacholine; Carbacholine Chloride; Carbacolina; Carbaminocholine Chloride; Carbaminoylcholine Chloride; Carbamiotin; Carbamoylcholine Chloride; Carbamoylcholine-hydrochloride; Carbastat Intraocular; Carbochol; Carbocholin; Carbocholine; Carbyl; Carcholin; Choline Carbamate Chloride; Coletyl; Doryl; Doryl (pharmaceutical); Isopto Carbachol; Jestryl; Lentin; Miostat; Moryl; Vasoperif; γ-Carbamoyl Choline Chloride; Carbamylcholine Chloride; 2-(trimethylazaniumyl)ethyl carbamate chloride; Carbachol; Carbachol; Carbamylcholine

登记号

• CAS号: 51-83-2
• EC号: 200-127-3
• MDL号: MFCD00012011
• Beilstein号: 3917459
• 默克索引号: 141779
• PubChem SID: 24892328; 162220729; 24277829
• PubChem CID: 5831
• CHEBI ID: 3385
• ATC码: S01EB02; N07AB01; QA03AB92
• CHEMBL: 14
• Chemspider ID: 5626
• DrugBank ID: DB00411
• IUPHAR配体索引: 298
• KEGG ID: D00524
• 美国药典/FDA物质标识码: 8Y164V895Y
• 维基百科标题: Carbachol

理论计算性质

• Acid pKa: 15.226036
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -4.554689
• LogD (pH = 7.4): -4.5546737
• Log P: -4.5546894
• 摩尔折射率: 50.0222 cm^3
• 极化性: 15.18228 Å^3
• 极化表面积: 52.32 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: ethanol: soluble20 mg/mL; H2O: soluble1 g/mL
• 外观: white crystalline
• 熔点: 200-210 °C (dec.); 210 - 212°C; 210 °C (dec.)(lit.); ca 210°C dec.
• 疏水性(logP): -4.319

安全信息

• 保存注意事项: Hygroscopic
• RTECS编号: GA0875000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811; UN2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 25
• 安全公开号: 36-45; 45
• TSCA收录: 是
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A; P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

药理学性质

• 作用靶点: Others
• 给药途径: Tablet, liquid, eye drops
• 法定药品分级: Rx-only
• 妊娠期药物分类: C (US)
• 相关基因信息: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133), CHRNA2(1135)mouse ... Chrm1(12669)rat ... Chrm1(25229), Chrm2(81645), Chrm3(24260), Chrna2(170945), Chrna3(25101), Chrna4(25590); human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)mouse ... Chrm1(12669)rat ... Chrm1(25229), Chrm2(81645), Chrm3(24260), Chrna2(170945), Chrna3(25101), Chrna4(25590)

产品相关信息

• 纯度: ≥98% (titration); ≥99.0% (AT); 95%; 99%
• 级别: purum
• 线性分子式: NH2COOCH2CH2N(Cl)(CH3)3

详细说明

Sigma Aldrich - C4382

Frequently Asked Questions
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包装
1 g in poly tube
10, 25 g in poly bottle
Biochem/physiol Actions
Non-selective cholinergic agonist that is resistant to the action of cholinesterases; inhibits apoptotic death of cultured neurons, and may induce apoptosis in thymocytes.

Sigma Aldrich - 21760

Other Notes
Agonist of muscarinic acetylcholine receptors1,2

Toronto Research Chemicals - C175970

Carbamylcholine Chloride is a cholinergic receptor agonist. Studies show that Carbamylcholine Chloride is resistant to the action of cholinesterases. Carbamylcholine Chloride also displays antiapoptotic effects in cerebellar granule neurons.

参考文献

• Yan, G.M. et al.: Mol. Pharmacol., 47, 248 (1995)
• Pugh, P.C. et al.: Mol. Cell. Neurosci., 15, 113 (1995)