tert-butyl 2-methylpiperazine-1-carboxylate

• ChemBase编号: 50510
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: N1(C(CNCC1)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3
• InChIKey: DATRVIMZZZVHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-methylpiperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-methylpiperazine-1-carboxylate
• 别名: N-1-Boc-2-methylpiperazine; tert-Butyl 2-methylpiperazine-1-carboxylate; 1-(tert-Butoxycarbonyl)-2-methylpiperazine; 2-Methylpiperazine, N1-BOC protected; 1-Boc-2-Methylpiperazine; tert-butyl 2-methylpiperazine-1-carboxylate

登记号

• CAS号: 120737-78-2
• MDL号: MFCD02179168
• PubChem SID: 162055273
• PubChem CID: 15087784

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.407174
• LogD (pH = 7.4): 0.32161155
• Log P: 0.9709613
• 摩尔折射率: 54.8627 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 41.57 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

• 疏水性(logP): 2.084

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 98%