1-(diphenylmethyl)piperazine

• ChemBase编号: 18733
• 分子式: C17H20N2
• 平均质量: 252.3541
• 单一同位素质量: 252.16264865
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
• InChIKey: NWVNXDKZIQLBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)piperazine
• IUPAC传统名: diphenylmethylpiperazine
• 别名: 1-二苯甲基哌嗪; 1-(二苯基甲基)哌嗪; 1-二苯甲基哌嗪; 1-Benzhydrylpiperazine 97%; 1-benzhydrylpiperazine; Diphenylmethylpiperazine; 1-benzhydrylpiperazine; 1-(Diphenylmethyl)piperazine; 1-(Diphenylmethyl)piperazine; 4-(Diphenylmethyl)piperazine; 4-Benzhydrylpiperazine; Benzhydrylpiperazine; N-(Diphenylmethyl)piperazine; N-Benzhydrylpiperazine; NSC 35536; Norcyclizine; 1-Benzhydrylpiperazine; 1-Benzhydryl-piperazine; 1-(DIPHENYLMETHYL)PIPERAZINE

登记号

• CAS号: 841-77-0
• EC号: 212-667-7
• MDL号: MFCD00038379
• Beilstein号: 222773
• PubChem SID: 160982040; 24866999
• PubChem CID: 70048
• Chemspider ID: 63238
• 维基百科标题: Diphenylmethylpiperazine

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11444532
• LogD (pH = 7.4): 1.2402861
• Log P: 3.1629543
• 摩尔折射率: 79.6389 cm^3
• 极化性: 31.544624 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 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: 85-88°C; 90-93°C; 91-92°C
• 闪点: 115 °C; 239 °F

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant
• RTECS编号: TL6465000
• 欧盟危险性物质标志: X
• 德国WGK号: 3
• 危险公开号: 20/22-36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302; H302-H332-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (NT); 97%; 98%
• 杂质: ≤5.0% water
• Empirical Formula (Hill Notation): C17H20N2

详细说明

Sigma Aldrich - 43124

Application
药物合成的中间体
包装
100 g in poly bottle

Toronto Research Chemicals - B196950

Cinnarizine (C465300) impurity.

参考文献

• Zhang, H., et al.: Biochemistry, 43, 8290 (2004)
• Pandey, A., et al.: J. Pharm. Biomed. Anal., 20, 203 (2004)
• Andrews, S., et al.: J. Med. Chem., 53, 916 (2004)