4-benzylpiperidine

• ChemBase编号: 24827
• 分子式: C12H17N
• 平均质量: 175.27008
• 单一同位素质量: 175.13609955
• SMILES: N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2
• InChIKey: ABGXADJDTPFFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzylpiperidine
• IUPAC传统名: 4-benzylpiperidine
• 别名: 苯基(4-哌啶基)甲烷; 4-苄基哌啶; alpha-(Piperidin-4-yl)toluene; 4-Benzylpiperidine; Phenyl(4-piperidyl)methane; 4-Benzylpiperidine

登记号

• CAS号: 31252-42-3
• EC号: 250-535-0
• MDL号: MFCD00006006
• Beilstein号: 132339
• PubChem SID: 24848521; 160988134
• PubChem CID: 31738
• CHEMBL: 144129
• Chemspider ID: 29432
• 维基百科标题: 4-Benzylpiperidine

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.7086869
• LogD (pH = 7.4): -0.251777
• Log P: 2.5228794
• 摩尔折射率: 56.08 cm^3
• 极化性: 22.160185 Å^3
• 极化表面积: 12.03 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

• 熔点: 6-7 °C(lit.); 6-7°C; 6-7°C
• 沸点: 278-279°C; 278-279°C; 279 °C(lit.)
• 闪点: 112 °C; 147°C; 147°C(296°F); 233.6 °F
• 密度: 0.997; 0.997 g/mL at 25 °C(lit.)
• 折射率: 1.5370; n20/D 1.537(lit.); n20/D 1.538

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: TM4728000
• 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; 36/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280G-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

• 相关基因信息: rat ... Htr2a(29595), Htr2c(25187)

产品相关信息

• 纯度: ≥95% (GC); 98%; 99%
• 级别: technical
• Empirical Formula (Hill Notation): C12H17N

详细说明

Sigma Aldrich - 142360

包装
25, 100 g in glass bottle
Application
Reactant for synthesis of:
• Antiproliferatives1
• GABA uptake inhibitors2
• Pyridines3
• Histamine H3 antagonists4
• Multipotent drugs with cholinergic and neuroprotective properties for the treatment of Alzheimers and neuronal vascular diseases5
• Antiserotoninergic, antiplatelet, hemorheologic, antiarrythmic and antioxidant molecules via nucleophilic substitution6

Sigma Aldrich - 13820

Application
Reactant for synthesis of:
• Antiproliferatives1
• GABA uptake inhibitors2
• Pyridines3
• Histamine H3 antagonists4
• Multipotent drugs with cholinergic and neuroprotective properties for the treatment of Alzheimers and neuronal vascular diseases5
• Antiserotoninergic, antiplatelet, hemorheologic, antiarrythmic and antioxidant molecules via nucleophilic substitution6