methyl 4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-imidazole-2-carboxylate

• ChemBase编号: 806559
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: n1(c(nc(c1)NC(=O)OC(C)(C)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1nc(cn1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O4/c1-11(2,3)18-10(16)13-7-6-14(4)8(12-7)9(15)17-5/h6H,1-5H3,(H,13,16)
• InChIKey: GSKBQNSUPDETCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-imidazole-2-carboxylate
• IUPAC传统名: methyl 4-[(tert-butoxycarbonyl)amino]-1-methylimidazole-2-carboxylate
• 别名: METHYL 4-(TERT-BUTOXYCARBONYLAMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLATE

登记号

• CAS号: 500701-36-0

理论计算性质

• Acid pKa: 12.614179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7648352
• LogD (pH = 7.4): 1.7648891
• Log P: 1.7648923
• 摩尔折射率: 66.0177 cm^3
• 极化性: 24.555767 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%