10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride

• ChemBase编号: 121875
• 分子式: C21H26Cl2F3N3S
• 平均质量: 480.4174496
• 单一同位素质量: 479.11765887
• SMILES: N1(c2c(Sc3c1cccc3)ccc(C(F)(F)F)c2)CCCN1CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
• InChIKey: BXDAOUXDMHXPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
• IUPAC传统名: trifluoperazine dihydrochloride
• 别名: 三氟拉嗪 二盐酸盐; 10-[3-(4-甲基哌嗪-1-基)丙基]-2-(三氟甲基)-10H-吩噻嗪 二盐酸盐; 三氟拉嗪 二盐酸盐; 三氟拉嗪 盐酸盐; 10-(3-(4-methylpiperazin-1-yl)propyl)-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride; 10-[3-(4-Methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride; Trifluoperazine dihydrochloride; 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride; Trifluoperazine 2HCl; Trifluoperazine hydrochloride

登记号

• CAS号: 440-17-5
• EC号: 207-123-0
• MDL号: MFCD00012656
• Beilstein号: 3820024
• PubChem SID: 162216228; 24277943; 24900344
• PubChem CID: 66064

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8602431
• LogD (pH = 7.4): 3.6257002
• Log P: 4.655924
• 摩尔折射率: 110.9753 cm^3
• 极化性: 41.350826 Å^3
• 极化表面积: 9.72 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

• 外观: white powder
• 熔点: 240-243 °C; 243 °C (dec.)(lit.)
• 疏水性(logP): 4.692

安全信息

• RTECS编号: SP1750000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C; 2-8°C

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... DRD2(1813)

产品相关信息

• 纯度: ≥98.0% (AT); ≥99%; 95%; 98%
• 成盐信息: 2 HCl; 2HCl
• 适用性: meets USP testing specifications
• Empirical Formula (Hill Notation): C21H24F3N3S · 2HCl

详细说明

Sigma Aldrich - T8516

包装
5, 10 g in glass bottle
Biochem/physiol Actions
Phenothiazine antipsychotic; D2 dopamine receptor antagonist; inhibits calmodulin-dependent stimulation of 3′:5′-cyclic nucleotide phosphodiesterase; inhibits cAMP-gated cation channels.

Sigma Aldrich - 91665

Other Notes
Calmodulin inhibitor1,2