tert-butyl 3-amino-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

• ChemBase编号: 63929
• 分子式: C10H16N4O2
• 平均质量: 224.25964
• 单一同位素质量: 224.12732577
• SMILES: c12c([nH]nc1N)CN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1Cc2c(C1)c(n[nH]2)N)OC(C)(C)C
• InChI: InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)14-4-6-7(5-14)12-13-8(6)11/h4-5H2,1-3H3,(H3,11,12,13)
• InChIKey: BEVRTOCHMXNPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-amino-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• IUPAC传统名: tert-butyl 3-amino-1H,4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• 别名: tert-Butyl 3-Amino-4,6-dihydropyrrolo[3,4-c]-pyrazole-5(1H)-carboxylate; 3-Amino-5-(tert-butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole; tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate; 3-Amino-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole, N5-BOC protected; tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

登记号

• CAS号: 398491-59-3
• MDL号: MFCD08275050
• PubChem SID: 162029668
• PubChem CID: 11333571

理论计算性质

• Acid pKa: 15.130298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5513386
• LogD (pH = 7.4): 0.5556761
• Log P: 0.5557317
• 摩尔折射率: 61.4345 cm^3
• 极化性: 22.380821 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: >95%; 95+%