prop-2-yn-1-yl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide

• ChemBase编号: 134302
• 分子式: C10H14BrNO2
• 平均质量: 260.12766
• 单一同位素质量: 259.02079069
• SMILES: CN1CCC=C(C1)C(=O)OCC#C.Br
• Canonical SMILES: CN1CC(=CCC1)C(=O)OCC#C.Br
• InChI: InChI=1S/C10H13NO2.BrH/c1-3-7-13-10(12)9-5-4-6-11(2)8-9;/h1,5H,4,6-8H2,2H3;1H
• InChIKey: LRPUAFALRBYLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-yn-1-yl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide
• IUPAC传统名: prop-2-yn-1-yl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate hydrobromide
• 别名: 1-Methyl-1,2,5,6-tetrahydro-3-pyridine carboxylic acid propargyl ester hydrobromide; APE; Arecaidine propargyl ester hydrobromide

登记号

• CAS号: 116511-28-5
• MDL号: MFCD00078566
• PubChem SID: 162228579; 24277820
• PubChem CID: 189406

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.650046
• LogD (pH = 7.4): 0.119816534
• Log P: 0.8768857
• 摩尔折射率: 51.4412 cm^3
• 极化性: 19.373457 Å^3
• 极化表面积: 29.54 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

• 溶解度: H2O: soluble
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... CHRM2(1129)

详细说明

Sigma Aldrich - A140

Biochem/physiol Actions
Potent muscarinic acetylcholine receptor agonist exhibiting slight selectivity for M2 receptors; inactive at nicotinic receptors.