1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride

• ChemBase编号: 105677
• 分子式: C11H14ClF3N2
• 平均质量: 266.6904696
• 单一同位素质量: 266.0797608
• SMILES: Cl.FC(F)(F)c1cccc(c1)N1CCNCC1
• Canonical SMILES: FC(c1cccc(c1)N1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2.ClH/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h1-3,8,15H,4-7H2;1H
• InChIKey: DGNLGWJZZZOYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride
• IUPAC传统名: 1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride
• 别名: 1-(3-三氟甲基苯基)哌嗪单盐酸盐; 1-(3-三氟甲基)苯基哌嗪 盐酸盐; TFMPP 盐酸盐; 1-(α,α,α-三氟间甲苯基)哌嗪 盐酸盐; 1-(3-trifluoromethylphenyl)piperazine hydrochloride; 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)piperazine monohydrochloride; 1-(3-Trifluoromethylphenyl)piperazine monohydrochloride; TFMPP; N-(3-TRIFLUOROMETHYLPHENYL)PIPERAZINE HYDROCHLORIDE; N-[3-(Trifluoromethyl)phenyl]piperazine hydrochloride; TFMPP hydrochloride; 1-(α,α,α-Trifluoro-m-tolyl)piperazine hydrochloride; 1-(3-Trifluoromethylphenyl)piperazine Hydrochloride; 1-(α,α,α-Trifluoro-m-tolyl)piperazine Hydrochloride

登记号

• CAS号: 16015-69-3
• EC号: 240-153-2
• MDL号: MFCD00039033
• Beilstein号: 8357534
• PubChem SID: 162092159; 24900576
• PubChem CID: 3084246

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5778066
• LogD (pH = 7.4): 0.94479597
• Log P: 2.42321
• 摩尔折射率: 57.2157 cm^3
• 极化性: 20.69705 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 237-241°C; 239-241 °C(lit.); 240-242°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%; 99%
• Empirical Formula (Hill Notation): C11H13F3N2 · HCl

详细说明

MP Biomedicals - 02193723

Hydrochloride
A serotonin receptor agonist.

Toronto Research Chemicals - T793500

Piperazine derivative used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.

参考文献

• Glass, J., et al.: Brain Res., 638, 235 (1994)
• Gustafson, E., et al.: Br. J. Pharmacol., 117, 657 (1994)
• Kikuchi, C., et al.: J. Med. Chem., 42, 533 (1994)
• Knobelman, D., et al.: J. Pharmacol. Exp. Ther., 292, 1111 (1994)