methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide

• ChemBase编号: 85808
• 分子式: C8H14BrNO2
• 平均质量: 236.10626
• 单一同位素质量: 235.02079069
• SMILES: N1(CC(=CCC1)C(=O)OC)C.Br
• Canonical SMILES: COC(=O)C1=CCCN(C1)C.Br
• InChI: InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
• InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide
• IUPAC传统名: arecoline hydrobromide
• 别名: 1,2,5,6-四氢-1-甲基-3-吡啶羧酸甲酯 氢溴酸盐; 1-甲基-1,2,5,6-四氢-3-吡啶羧酸甲酯 氢溴酸盐; 1-甲基-1,2,5,6-四氢烟酸甲酯 氢溴酸盐; 槟榔碇甲酯 氢溴酸盐; 槟榔碱 氢溴酸盐; 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic Acid Methyl Ester Hydrobromide; 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic Acid Methyl Ester Hydrobromide; Arecolin Hydrobromide; Methylarecaidine Hydrobromide; Arecoline hydrobromide; Methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide; ARECOLINE HYDROBROMIDE; 1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid methyl ester hydrobromide; Arecaidine methyl ester hydrobromide; Methyl 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxylate hydrobromide; Methyl 1-methyl-1,2,5,6-tetrahydronicotinate hydrobromide; Arecoline hydrobromide; Arecoline

登记号

• CAS号: 300-08-3
• EC号: 206-087-3
• MDL号: MFCD00039041
• Beilstein号: 3914826
• PubChem SID: 162072924; 24846938; 24869721
• PubChem CID: 9301

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0103986
• LogD (pH = 7.4): -0.23643036
• Log P: 0.64880264
• 摩尔折射率: 43.861 cm^3
• 极化性: 16.78932 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; H2O: soluble0.1 g/mL, clear, colorless; Methanol
• 外观: Beigh Solid
• 熔点: 162-163°C; 170-175 °C; 171-176°C; 172-176 °C(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Toxic/Light Sensitive/Store under Argon
• RTECS编号: QT2275000
• 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
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: AChR

产品相关信息

• 纯度: ≥99.0% (NT)
• 级别: VETRANAL™, analytical standard
• 成盐信息: HBr
• Empirical Formula (Hill Notation): C8H13NO2 · HBr

详细说明

MP Biomedicals - 05207965

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 10980

Other Notes
来源于棕榈种子的生物碱。有效用于人类研究1

Sigma Aldrich - 31593

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A767500

A cholinergic alkaloid from seeds of the betel nut palm Areca catechu. Anthelmintic (Cestodes); cathartic.

参考文献

• Sitaram, N., et al.: Science, 201, 274 (1978)
• Soncrant, T.T., et al.: Psychopharmacology, 112, 421 (1978)