10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride

• ChemBase编号: 103957
• 分子式: C22H27Cl3F3N3S
• 平均质量: 528.8890896
• 单一同位素质量: 527.09433658
• SMILES: Cl.Cl.FC(F)(F)c1cc2c(Sc3c(cccc3)N2CCCN2CCN(CCCl)CC2)cc1
• Canonical SMILES: ClCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C22H25ClF3N3S.2ClH/c23-8-11-28-14-12-27(13-15-28)9-3-10-29-18-4-1-2-5-20(18)30-21-7-6-17(16-19(21)29)22(24,25)26;;/h1-2,4-7,16H,3,8-15H2;2*1H
• InChIKey: OAWAULFIPAZCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
• IUPAC传统名: 10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)phenothiazine dihydrochloride
• 别名: ((2-Chloroethyl)-4-[3-(2-trifluoromethyl-10-phenothiazinyl)propylpiperazine; FLUPHENAZINE N-MUSTARD; SK & F 7171A, HCl; FLUPHENAZINE-N-2-CHLOROETHANE HYDROCHLORIDE

登记号

• CAS号: 83016-35-7
• PubChem SID: 162090736
• PubChem CID: 16760422

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2618337
• LogD (pH = 7.4): 4.9259953
• Log P: 5.3204136
• 摩尔折射率: 120.318596 cm^3
• 极化性: 45.050457 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02153705

Dihydrochloride

MP Biomedicals - 02158925

Hydrochloride
Purity: 98%
Potent and irreversible calmodulin inactivator. It also demonstrates antiproliferative and cytotoxic activity.

参考文献

• Tanaka, T., et al., Pharmacology , 26 : 249 (1983).