1-(2,3-dichlorobenzoyl)-5-methoxy-2-methyl-3-[2-(morpholin-4-yl)ethyl]-1H-indole hydrochloride

• ChemBase编号: 155550
• 分子式: C23H25Cl3N2O3
• 平均质量: 483.8152
• 单一同位素质量: 482.09307571
• SMILES: Cc1c(c2cc(ccc2n1C(=O)c1cccc(c1Cl)Cl)OC)CCN1CCOCC1.Cl
• Canonical SMILES: COc1ccc2c(c1)c(CCN1CCOCC1)c(n2C(=O)c1cccc(c1Cl)Cl)C.Cl
• InChI: InChI=1S/C23H24Cl2N2O3.ClH/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25;/h3-7,14H,8-13H2,1-2H3;1H
• InChIKey: JIQYDHDVNNFPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dichlorobenzoyl)-5-methoxy-2-methyl-3-[2-(morpholin-4-yl)ethyl]-1H-indole hydrochloride
• IUPAC传统名: 1-(2,3-dichlorobenzoyl)-5-methoxy-2-methyl-3-[2-(morpholin-4-yl)ethyl]indole hydrochloride
• 别名: 1-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole 盐酸盐; GW405833 盐酸盐; 1-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole hydrochloride; GW405833 hydrochloride

登记号

• CAS号: 180002-83-9
• MDL号: MFCD09832650
• PubChem SID: 162249688
• PubChem CID: 24849093

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.172436
• LogD (pH = 7.4): 4.406669
• Log P: 4.5075283
• 摩尔折射率: 120.68 cm^3
• 极化性: 47.515392 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble >10 mg/mL; H2O: insoluble <2 mg/mL
• 外观: tan solid

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H413
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H24Cl2N2O3 · HCl

详细说明

Sigma Aldrich - G1421

Biochem/physiol Actions
GW405833 is a selective cannabanoid CB2 receptor agonist; analgesic. GW405833 binds with high affinity at both human and rat CB2 receptors (Ki′s 3.9 and 3.6 nM); acts as a partial agonist (50% inhibition of forskolin-stimulated cAMP formation compared to full agonist CP55,940). GW405833 has potent analgesic activity in rat models of inflammatory, neuropathic and incisional pain; devoid of CNS effects common with CB1 agonists.