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

• ChemBase编号: 294690
• 分子式: C10H15N3O4
• 平均质量: 241.2438
• 单一同位素质量: 241.10625598
• SMILES: Cn1cc(NC(=O)OC(C)(C)C)nc1C(=O)O
• Canonical SMILES: O=C(Nc1nc(n(c1)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15/h5H,1-4H3,(H,12,16)(H,14,15)
• InChIKey: GZBSJWBQXNCOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-imidazole-2-carboxylic acid
• IUPAC传统名: 4-[(tert-butoxycarbonyl)amino]-1-methylimidazole-2-carboxylic acid
• 别名: 4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-imidazole-2-carboxylic acid; 4-TERT-BUTOXYCARBONYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID

登记号

• CAS号: 128293-64-1
• MDL号: MFCD03093495
• PubChem SID: 180680221
• PubChem CID: 2757226

理论计算性质

• Acid pKa: 3.2165997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8538613
• LogD (pH = 7.4): -1.8568158
• Log P: 1.2753981
• 摩尔折射率: 61.2486 cm^3
• 极化性: 22.499676 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%