5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole hydrobromide

• ChemBase编号: 154659
• 分子式: C22H27BrN2O2S
• 平均质量: 463.43098
• 单一同位素质量: 462.09766111
• SMILES: CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1.Br
• Canonical SMILES: CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1.Br
• InChI: InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1
• InChIKey: UTINOWOSWSPFLJ-FSRHSHDFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole hydrobromide
• IUPAC传统名: eletriptan hydrobromide
• 别名: 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethyl]-1H-indole Hydrobromide; Eletriptan Hydrobromide; (R)-5-[2-(Benzenesulfonyl)ethyl]-3-[(N-methylpyrrolidin-2-yl)methyl]-1H-indole Hydrobromide; Relert; UK 116044-04; RelpaxAlso see: E505000; Eletriptan hydrobromide

登记号

• CAS号: 177834-92-3
• MDL号: MFCD08141806
• PubChem SID: 162248797
• PubChem CID: 656631

理论计算性质

• Acid pKa: 17.110289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9913155
• LogD (pH = 7.4): 2.7574787
• Log P: 3.7732625
• 摩尔折射率: 110.9416 cm^3
• 极化性: 44.744522 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; DMSO: >10 mg/mL; Methanol
• 外观: off-white to light tan powder; Tan Solid
• 熔点: 169-171°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H26N2O2S · HBr

详细说明

Sigma Aldrich - PZ0011

Biochem/physiol Actions
Eletriptan hydrobromide is a serotonin 5-HT1B/1D receptor agonist; second generation anti-migraine drug.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - R143400

A second generation triptan drug used in the treatment of migraine headaches.

参考文献

• McCormack, P.L. et al.: Drugs, 66, 1129 (2006)
• Goadsby, P.J. et al.: Neurology, 54, 156 (2006)
• Napier, C. et al.: Eur. J. Pharmacol., 368, 259 (2006)