tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 290773
• 分子式: C19H31BN4O4
• 平均质量: 390.28484
• 单一同位素质量: 390.24383589
• SMILES: O=C(N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h12-13H,8-11H2,1-7H3
• InChIKey: YODSUBUWTUTLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• 别名: tert-Butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)piperazine-1-carboxylate; 2-(4-BOC-PIPERAZIN-1-YL)PYRIMIDINE-5-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 940284-98-0
• PubChem SID: 180676304
• PubChem CID: 46739020

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2755783
• LogD (pH = 7.4): 3.2756984
• Log P: 3.2757
• 摩尔折射率: 102.5025 cm^3
• 极化性: 41.129284 Å^3
• 极化表面积: 77.02 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%