benzyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase编号: 70930
• 分子式: C19H26BNO4
• 平均质量: 343.22504
• 单一同位素质量: 343.19548872
• SMILES: C1C=C(CCN1C(=O)OCc1ccccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-10-12-21(13-11-16)17(22)23-14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3
• InChIKey: QDSFHRPYZPQWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC传统名: benzyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• 别名: Benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate

登记号

• CAS号: 286961-15-7
• MDL号: MFCD11521562
• PubChem SID: 162036638
• PubChem CID: 11290836

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5717
• LogD (pH = 7.4): 3.5717
• Log P: 3.5717
• 摩尔折射率: 93.1666 cm^3
• 极化性: 37.834167 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%