methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylate

• ChemBase编号: 296550
• 分子式: C11H20N2O4
• 平均质量: 244.2875
• 单一同位素质量: 244.14230713
• SMILES: CC(C)(C)C(=O)ON1CCNC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1NCCN(C1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)10(15)17-13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3
• InChIKey: COBNSMJSJURRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylate
• IUPAC传统名: methyl 4-[(2,2-dimethylpropanoyl)oxy]piperazine-2-carboxylate
• 别名: (+/-)-4-N-Boc-2-哌嗪甲酸甲酯; (+/-)-4-Boc-piperazine-2-carboxylic acid methyl ester; Piperazine-2,4-dicarboxylic acid 4-tert-butyl 2-methyl diester; Methyl (±)-4-Boc-piperazine-2-carboxylate

登记号

• CAS号: 129799-08-2
• MDL号: MFCD01632465
• PubChem SID: 180682081
• PubChem CID: 45925663

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5222446
• LogD (pH = 7.4): 0.66543984
• Log P: 0.66760844
• 摩尔折射率: 60.6663 cm^3
• 极化性: 24.897724 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 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