4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazin-1-yl propanoate

• ChemBase编号: 296402
• 分子式: C18H28BN3O4
• 平均质量: 361.24362
• 单一同位素质量: 361.21728679
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)N1CCN(CC1)OC(=O)CC
• Canonical SMILES: CCC(=O)ON1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BN3O4/c1-6-16(23)24-22-11-9-21(10-12-22)15-8-7-14(13-20-15)19-25-17(2,3)18(4,5)26-19/h7-8,13H,6,9-12H2,1-5H3
• InChIKey: GZJWGSQANSKLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazin-1-yl propanoate
• IUPAC传统名: 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazin-1-yl propanoate
• 别名: 6-(4-乙氧羰基-1-哌嗪基)吡啶-3-硼酸频哪醇酯; 4-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazine-1-carboxylic acid ethyl ester; 6-(4-Ethoxycarbonyl-1-piperazinyl)pyridine-3-boronic acid pinacol ester

登记号

• CAS号: 1073354-26-3
• MDL号: MFCD06798269
• PubChem SID: 180681933
• PubChem CID: 73995093

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5169415
• LogD (pH = 7.4): 3.5550907
• Log P: 3.5556
• 摩尔折射率: 94.5967 cm^3
• 极化性: 38.706654 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 135-139°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 95%