2-(piperazin-1-yl)pyrimidine

• ChemBase编号: 91868
• 分子式: C8H12N4
• 平均质量: 164.20768
• 单一同位素质量: 164.1061964
• SMILES: N1(c2ncccn2)CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
• InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)pyrimidine
• IUPAC传统名: pyrimidinylpiperazine; 2-(piperazin-1-yl)pyrimidine
• 别名: 2-(1-哌嗪基)嘧啶; 1-(2-嘧啶基)哌嗪; 2-(1-哌嗪基)哌嗪嘧啶; 1-(Pyrimidin-2-yl)piperazine 98%; 2-piperazinopyrimidine; Pyrimidinylpiperazine; 2-(1-Piperazinyl)pyrimidine; 1-(2-Pyrimidyl)piperazine; 2-piperazin-1-ylpyrimidine; Pyrimidinylpiperazine; 2-(1-Piperazinyl)pyrimidine; 2-(1-Piperazinyl)pyriMidine

登记号

• CAS号: 20980-22-7
• EC号: 244-135-5
• MDL号: MFCD00040742
• Beilstein号: 151178
• PubChem SID: 162078566; 24866373
• PubChem CID: 88747
• CHEMBL: 724
• Chemspider ID: 80080
• 维基百科标题: Pyrimidinylpiperazine

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.614039
• LogD (pH = 7.4): -1.0065413
• Log P: 0.30063698
• 摩尔折射率: 47.8523 cm^3
• 极化性: 17.841358 Å^3
• 极化表面积: 41.05 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

• 熔点: 286 - 288°C; 31-35°C
• 沸点: 118-120°C/2mm; 277 °C(lit.); 96-97°C/0.2mm
• 闪点: >110 °C; >230 °F
• 密度: 1.158 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.587(lit.)
• 疏水性(logP): -0.632

安全信息

• 保存注意事项: Hygroscopic; Irritant
• RTECS编号: UV9702000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3259
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 26-36; 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318; H315-H319-H335
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 生物活性机理: Serotoninergic

产品相关信息

• 纯度: 95%; 97%; 98%; 99%
• 应用领域: Psychostimulant; Tranquilizer
• Empirical Formula (Hill Notation): C8H12N4

详细说明

Sigma Aldrich - 421235

包装
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 421235.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Eksp.Klin.Farmakol. (56, No. 4, 12-14, 1993) Possible Neurochemical Mechanisms for the Neuroleptic Actions of Buspirone-Like 5-HT Agonists. (Russ.).