5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole hydrochloride

• ChemBase编号: 155051
• 分子式: C14H16Cl2N2
• 平均质量: 283.19624
• 单一同位素质量: 282.06905388
• SMILES: Cc1c(c2cc(ccc2[nH]1)Cl)C1=CCNCC1.Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C.Cl
• InChI: InChI=1S/C14H15ClN2.ClH/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9;/h2-4,8,16-17H,5-7H2,1H3;1H
• InChIKey: WWSNDUWIZDYGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole hydrochloride
• IUPAC传统名: 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole hydrochloride
• 别名: 5-Chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-Indole hydrochloride; EMD-386088; EMD386088

登记号

• CAS号: 1171123-46-8
• MDL号: MFCD09038557
• PubChem SID: 162249189
• PubChem CID: 56972198

理论计算性质

• Acid pKa: 16.276197
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -0.31130007
• LogD (pH = 7.4): 0.73810595
• Log P: 2.86974
• 摩尔折射率: 73.216 cm^3
• 极化性: 29.031305 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥16 mg/mL
• 外观: yellow powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H15ClN2 · HCl

详细说明

Sigma Aldrich - SML0139

Biochem/physiol Actions
EMD-386088 is a potent serotonin 5-HT6-specific agonist. The IC50 for competition of LSD from 5-HT6 expressed in HEK cells is 7.4 nM, and the EC50 for stimulating cAMP production is 1 nM. EMD-386088 is inactive against other HT receptors except 5-HT3 (IC50 = 34 nM).