N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide hydrochloride

• ChemBase编号: 154588
• 分子式: C17H26ClN3O2S
• 平均质量: 371.92524
• 单一同位素质量: 371.14342577
• SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C.Cl
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C.Cl
• InChI: InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H
• InChIKey: AWEZYKMQFAUBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide hydrochloride
• IUPAC传统名: naratriptan hydrochloride
• 别名: N-Methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]ethanesulfonamide Hydrochloride; Naramig; Naratriptan Hydrochloride; Amerge; GR-85548A; N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide hydrochloride; Naratriptan hydrochloride

登记号

• CAS号: 143388-64-1
• MDL号: MFCD08141821
• PubChem SID: 162248726
• PubChem CID: 60875

理论计算性质

• Acid pKa: 11.549356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8418646
• LogD (pH = 7.4): -0.34287214
• Log P: 1.440625
• 摩尔折射率: 94.2572 cm^3
• 极化性: 38.131832 Å^3
• 极化表面积: 65.2 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: DMSO; H2O: ≥10 mg/mL; Methanol
• 外观: Beige Solid; white to off-white powder
• 熔点: 234-236°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): C17H25N3O2S ·HCl

详细说明

Sigma Aldrich - N1415

Biochem/physiol Actions
Naratriptan hydrochloride is a serotonin 5-HT1B/1D receptor agonist.

Toronto Research Chemicals - N378730

It is a triptan drug and is used for the treatment of migraine headaches.

参考文献

• Dulery, B.D., et al.: J. Pharm. Biomed. Anal., 15, 1009 (1997)
• Havanka, H., et al.: Clin. Ther., 22, 970 (1997)