(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid

• ChemBase编号: 153295
• 分子式: C13H17NO3S
• 平均质量: 267.34398
• 单一同位素质量: 267.09291441
• SMILES: CS(=O)(=O)O.C#CCN[C@@H]1CCc2c1cccc2
• Canonical SMILES: CS(=O)(=O)O.C#CCN[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m1./s1
• InChIKey: JDBJJCWRXSVHOQ-UTONKHPSSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
• IUPAC传统名: methanesulfonic acid; rasagiline
• 别名: (1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid; (1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine Mesylate; (R)-2,3-Dihydro-N-2-propynyl-1-indenamine Mesylate; Agilect; Azilect; Rasagiline Mesylate; (1R)-2,3-Dihydro-N-2-propynl-1H-inden-1-amine methanesulfonate; N-Propargyl-1(R)-aminoindan methanesulfonate; TVP-1012; Rasagiline mesylate

登记号

• CAS号: 161735-79-1
• MDL号: MFCD08460604
• PubChem SID: 162247434
• PubChem CID: 3052775

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.6091183
• LogD (pH = 7.4): 0.9995979
• Log P: 2.303902
• 摩尔折射率: 54.467 cm^3
• 极化性: 21.04538 Å^3
• 极化表面积: 12.03 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: DMSO; H2O: ≥20 mg/mL; Methanol; Water
• 外观: White to Off-White Solid; white to tan powder
• 熔点: 150-152°C
• 比旋光度: [α]/D +15 to +28°, c = 0.6 mg/mL in H2O
• 疏水性(logP): 2.524

安全信息

• 保存条件: -20°C Freezer; desiccated
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C12H13N · CH4O3S

详细说明

Sigma Aldrich - SML0124

Biochem/physiol Actions
Rasagiline mesylate is an irreversible inhibitor of monoamine oxidase selective for MAO type B over type A by a factor of fourteen. It has anti-apoptotic and neuroprotectant activity and has been used as a treatment for Parkinson′s disease.

Toronto Research Chemicals - R126000

Rasagiline is a selective irreversible MAO-B inhibitor. Rasagiline is an Antiparkinsonian agent.

参考文献

• Rabey, J.M., et al.: Clin. Neuropharmacol., 23, 324 (2000)
• Glezer, S., et al.: Eur. J. Pharmacol., 472, 173 (2000)
• Youdim, M.B.H., et al.: Biochem. Pharmacol., 66, 1635 (2000)
• Chen, J.J., et al.: J. Clin. Pharmacol., 45, 878 (2000)