2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione hydrate dihydrochloride

• ChemBase编号: 154361
• 分子式: C24H33Cl2N3O4
• 平均质量: 498.44252
• 单一同位素质量: 497.18481191
• SMILES: CC1(c2ccccc2C(=O)N(C1=O)CCN1CCN(CC1)c1ccccc1OC)C.O.Cl.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCN1C(=O)c2ccccc2C(C1=O)(C)C.O.Cl.Cl
• InChI: InChI=1S/C24H29N3O3.2ClH.H2O/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3;;;/h4-11H,12-17H2,1-3H3;2*1H;1H2
• InChIKey: KWVGFMWBNZTADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione hydrate dihydrochloride
• IUPAC传统名: 2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethylisoquinoline-1,3-dione hydrate dihydrochloride
• 别名: (2-[2-[4-(o-Methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethyl-1,3-(2H,4H)-isoquinolinedione dihydrochloride hydrate; ARC 239 dihydrochloride hydrate

登记号

• CAS号: 67339-62-2(freebase)
• MDL号: MFCD16875414
• PubChem SID: 162248500
• PubChem CID: 57352497

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.297625
• LogD (pH = 7.4): 3.50249
• Log P: 3.595478
• 摩尔折射率: 118.3693 cm^3
• 极化性: 44.964577 Å^3
• 极化表面积: 53.09 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: H2O: >5 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-50/53
• 安全公开号: 60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H29N3O3·2HCl · xH2O

详细说明

Sigma Aldrich - A5736

Application
ARC 239 is a potent α-adrenoceptor blocking drug, competitively antagonizing pressor responses to adrenaline and inhibiting pressor responses to noradrenaline, phenylephrine, tyramine, and dimethylphenylpiperazinium.
Biochem/physiol Actions
ARC 239 is a selective α-2B adrenergic blocker. Although ARC-239, like prazosin, also has some alpha-1 antagonist activity, it is used most commomly to differentiate alpha-2A/D from alpha-2B and alpha-2C subtypes rather than for any alpha-1 inhibition..