2-ethyl-1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

• ChemBase编号: 237202
• 分子式: C19H30BNO2
• 平均质量: 315.258
• 单一同位素质量: 315.23695961
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(CN2C(CCC2)CC)cc1
• Canonical SMILES: CCC1CCCN1Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H30BNO2/c1-6-17-8-7-13-21(17)14-15-9-11-16(12-10-15)20-22-18(2,3)19(4,5)23-20/h9-12,17H,6-8,13-14H2,1-5H3
• InChIKey: DYOJXUDQASRTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• IUPAC传统名: 2-ethyl-1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• 别名: 2-ethyl-1-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

登记号

• MDL号: MFCD22369907
• PubChem SID: 164293112
• PubChem CID: 71755885

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3564999
• LogD (pH = 7.4): 2.802154
• Log P: 4.9946
• 摩尔折射率: 90.7396 cm^3
• 极化性: 37.714584 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 46 - 48°C
• 疏水性(logP): 5.186

产品相关信息

• 纯度: 95%