3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

• ChemBase编号: 103937
• 分子式: C22H29NO4S
• 平均质量: 403.53496
• 单一同位素质量: 403.18172941
• SMILES: CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)
• InChIKey: CPFJLLXFNPCTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
• IUPAC传统名: benztropine; methanesulfonic acid; @benztropine mesylate
• 别名: (3-endo)-3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane Methanesulfonate; Cogentin, Cogentinol; Benzotropine Mesylate; 3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid; 3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methane sulfonate; Benztropine methanesulfonate; BENZTROPINE MESYLATE

登记号

• CAS号: 132-17-2
• EC号: 205-048-8
• MDL号: MFCD12913998
• PubChem SID: 162090890
• PubChem CID: 238053

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.79359984
• LogD (pH = 7.4): 2.0576518
• Log P: 4.1854005
• 摩尔折射率: 94.2404 cm^3
• 极化性: 37.30829 Å^3
• 极化表面积: 12.47 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; very slightly soluble in Ether; Water
• 外观: White to off-white solid
• 熔点: 134 - 135°C; 138-140°C
• 疏水性(logP): 3.64

安全信息

• 保存条件: -20°C Freezer; Room Temperature (15-30°C)
• RTECS编号: YM3150000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

产品相关信息

• 纯度: 95%

详细说明

MP Biomedicals - 02153626

Crystalline
Muscarinic receptor antagonist.

Toronto Research Chemicals - B207575

Used as an antiparkinsonian.

参考文献

• Hai, N., et al.: Int. J. Pharm., 357, 55 (2008)
• Sanderson, H., et al.: Toxicol. Lett., 187, 84 (2008)