1-[(4-fluorophenyl)methyl]piperazine

• ChemBase编号: 24784
• 分子式: C11H15FN2
• 平均质量: 194.2486032
• 单一同位素质量: 194.12192671
• SMILES: N1(Cc2ccc(F)cc2)CCNCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
• InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]piperazine
• 别名: 1-(4-氟苄基)哌嗪; 1-[(4-fluorophenyl)methyl]piperazine; 1-[(4-Fluorophenyl)methyl]piperazine; 1-(4-Fluorobenzyl)piperazine; 1-(4-Fluoro-benzyl)-piperazine; 1-(4-Fluorobenzyl)piperazine

登记号

• CAS号: 70931-28-1
• MDL号: MFCD01075234
• PubChem SID: 24883437; 160988091
• PubChem CID: 796563

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6211846
• LogD (pH = 7.4): -0.29938278
• Log P: 1.5214162
• 摩尔折射率: 55.5725 cm^3
• 极化性: 21.50417 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.365
• 疏水性(logP): 2.018

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-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, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H15FN2

详细说明

Sigma Aldrich - 646164

包装
1, 5 g in glass bottle
Application
Precursor involved in the synthesis of a variety of biologically active molecules including:
• Chemokine antagonists1
• Pyrido[1,2-a]benzimidazoles with cytotoxic and antiplasmodial activity2
• Pyrimidine derivatives as cholinesterase and Aβ-aggregation inhibitors3
• Chlorokojic acid derivatives with antibacterial and antiviral activities4
• EGFR and Aurora A kinase inhibitors5
• Neurokinin-2 receptor antagonists6