tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 87991
• 分子式: C14H20IN3O2
• 平均质量: 389.23197
• 单一同位素质量: 389.0600249
• SMILES: N1(C(=O)OC(C)(C)C)CCN(c2ccc(cn2)I)CC1
• Canonical SMILES: Ic1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20IN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: RJHWOWJRQNENIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate
• 别名: 1-Boc-4-(5-碘-2-吡啶基)哌嗪; tert-butyl 4-(5-iodopyrid-2-yl)piperazine-1-carboxylate; tert-Butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate; 1-Boc-4-(5-iodo-2-pyridyl)piperazine; tert-Butyl 4-(5-iodopyrid-2-yl)piperazine-1-carboxylate; 4-(5-Iodopyridin-2-yl)piperazine, N1-BOC protected 97%

登记号

• CAS号: 497915-42-1
• MDL号: MFCD07781193
• PubChem SID: 162075031
• PubChem CID: 7164639

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0739696
• LogD (pH = 7.4): 3.1334662
• Log P: 3.134284
• 摩尔折射率: 87.7562 cm^3
• 极化性: 33.507233 Å^3
• 极化表面积: 45.67 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

• 熔点: 102-105°C

安全信息

• 保存注意事项: Light Sensitive; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%