tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate

• ChemBase编号: 43216
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(N(C(=O)OC(C)(C)C)CCCC1)C(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(N1CCCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-13-9-8-12-19(20)15(16(21)23-4)14-10-6-5-7-11-14/h5-7,10-11,15H,8-9,12-13H2,1-4H3
• InChIKey: BMMOTHOWNLUDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate
• IUPAC传统名: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate
• 别名: tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-1(2H)-pyridazinecarboxylate; tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-2H-pyridazine-1-carboxylate; Methyl phenyl(tetrahydro-2H-pyridazin-1-yl)acetate, N2-BOC protected; tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-tetrahydro-1(2H)-pyridazinecarboxylate

登记号

• CAS号: 952183-18-5
• MDL号: MFCD09817427
• PubChem SID: 162047979
• PubChem CID: 24213785

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7020347
• LogD (pH = 7.4): 2.702037
• Log P: 2.702037
• 摩尔折射率: 90.6378 cm^3
• 极化性: 35.797977 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil

安全信息

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

产品相关信息

• 纯度: >95%