1-methyl-3-phenylpiperazine

• ChemBase编号: 19221
• 分子式: C11H16N2
• 平均质量: 176.25814
• 单一同位素质量: 176.13134852
• SMILES: N1(CC(NCC1)c1ccccc1)C
• Canonical SMILES: CN1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
• InChIKey: IRMBVBDXXYXPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenylpiperazine
• IUPAC传统名: 1-methyl-3-phenylpiperazine
• 别名: 1-甲基-3-苯基哌嗪; (+/-)-3-Phenyl-1-methylpiperazine; 1-Methyl-3-phenylpiperazine; 1-Methyl-3-phenyl-piperazine; 1-Methyl-3-phenylpiperazine 97%; 1-Methyl-3-phenylpiperazine

登记号

• CAS号: 5271-27-2
• EC号: 432-360-3
• MDL号: MFCD03411603
• PubChem SID: 160982528; 24883581
• PubChem CID: 2760009

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6717873
• LogD (pH = 7.4): -0.047837812
• Log P: 1.4384813
• 摩尔折射率: 55.0263 cm^3
• 极化性: 21.905684 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 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 to Pale Yellow Solid
• 熔点: 45 - 47°C; 56-60 °C(lit.); 56-60°C; 60°C
• 沸点: 85°C/0.5mm
• 疏水性(logP): 1.711

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Air Sensitive; IRRITANT; Irritant
• 欧盟危险性物质标志: 有毒(Toxic) (T); X
• 联合国危险货物编号: 2923; UN2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 21/22-38-41-52/53; 25-34
• 安全公开号: 26-36/37/39-45; 26-36/37/39-61
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H314; H318-H315-H302-H312-H402-H412
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338-P310; P280-P305+P351+P338-P302+P352-P321-P310-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2

详细说明

Sigma Aldrich - 648434

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M325995

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

• Brady, J., et al.: Drug Dev. Res., 20, 231 (1990)
• Winter, J., et al.: J. Pharmacol. Exp. Ther., 262, 682 (1990)
• Ator, N., et al.: Eur. J. Pharmacol., 241, 237 (1990)
• Forster, E., et al.: Eur. J. Pharmacol., 281, 81 (1990)