[3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine dihydrochloride

• ChemBase编号: 103923
• 分子式: C16H19BrCl2N2
• 平均质量: 390.14546
• 单一同位素质量: 388.01086598
• SMILES: Cl.Cl.CN(C)C/C=C(/c1ccc(Br)cc1)\c1cccnc1
• Canonical SMILES: CN(C/C=C(\c1cccnc1)/c1ccc(cc1)Br)C.Cl.Cl
• InChI: InChI=1S/C16H17BrN2.2ClH/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;/h3-10,12H,11H2,1-2H3;2*1H
• InChIKey: CXGURXWCQYHDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine dihydrochloride; [(2Z)-3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine dihydrochloride
• IUPAC传统名: zelmid dihydrochloride; zimelidine dihydrochloride
• 别名: (Z)-3-(4-Bromophenyl)-N,N-Dimethyl-3-(3-pyridinyl)-2-propen-1-amine dihydrochloride; ZIMELIDINE; Zimelidine dihydrochloride

登记号

• CAS号: 61129-30-4
• MDL号: MFCD00069358
• PubChem SID: 162090733; 24278138
• PubChem CID: 6436006

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5005663
• LogD (pH = 7.4): 2.2696636
• Log P: 3.508837
• 摩尔折射率: 93.9379 cm^3
• 极化性: 32.2363 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble45 mg/mL; H2O: soluble66 mg/mL
• 外观: white solid
• 熔点: 193-194°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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

药理学性质

• 相关基因信息: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

详细说明

MP Biomedicals - 02153582

Dihydrochloride Monohydrate Serotonin uptake inhibitor.

Sigma Aldrich - Z101

Biochem/physiol Actions
Serotonin transport blocker; antidepressant.
Legal Information
Sold with the permission of Astra AB.