1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride

• ChemBase编号: 122843
• 分子式: C13H19Cl3N2
• 平均质量: 309.66236
• 单一同位素质量: 308.06138166
• SMILES: N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl.Cl
• Canonical SMILES: ClCCCN1CCN(CC1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H
• InChIKey: JVLRNANYLVRULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride
• IUPAC传统名: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride
• 别名: 1-(3-氯苯基)-4-(3-氯丙基)哌嗪 单盐酸盐; 1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-chloropropane Hydrochloride; 3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl Chloride Hydrochloride; Trazodone Impurity F; 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine monohydrochloride; 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride

登记号

• CAS号: 52605-52-4
• EC号: 258-038-0
• MDL号: MFCD00067039
• PubChem SID: 162217196; 24890327; 24862198
• PubChem CID: 13035120

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0497648
• LogD (pH = 7.4): 2.76254
• Log P: 3.2569034
• 摩尔折射率: 75.5502 cm^3
• 极化性: 28.839111 Å^3
• 极化表面积: 6.48 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 196-202°C (dec.); 198-203 °C(lit.)

安全信息

• 保存条件: Refrigerator
• 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: 26-37/39
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (AT); 95+%; 97%
• 级别: purum
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C13H18Cl2N2 · HCl

详细说明

Sigma Aldrich - 363464

包装
25 g in poly bottle

Toronto Research Chemicals - C377720

An arylpiperazine compound which is an important intermediate in the preparation of various pharmaceuticals, such as Trazodone (T718500), used to treat depression and post-traumatic stress. Trazodone impurity F.

参考文献

• Oshiro, Y. et al.: J. Med. Chem., 43, 177 (2000)
• Van Wijk, A.M. et al.: Anal. Bioanal. Chem., 400, 1375 (2000)