2-[1-(benzenesulfonyl)-1H-indol-2-yl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase编号: 141578
• 分子式: C19H17BN2O6S
• 平均质量: 412.22408
• 单一同位素质量: 412.09003767
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C19H17BN2O6S/c1-21-12-18(23)27-20(28-19(24)13-21)17-11-14-7-5-6-10-16(14)22(17)29(25,26)15-8-3-2-4-9-15/h2-11H,12-13H2,1H3
• InChIKey: MESWPWMZFWLPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(benzenesulfonyl)-1H-indol-2-yl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC传统名: 2-[1-(benzenesulfonyl)indol-2-yl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• 别名: 1-(苯磺酰基)吲哚-2-硼酸; 1-(苯磺酰基)吲哚-2-硼酸甲基亚氨基二乙酸酯; 甲基亚氨基二乙酸酐; 1-苯磺酰基-2-吲哚基硼酸甲基亚氨基二乙酸酯; 1-(Phenylsulfonyl)indole-2-boronic acid MIDA ester; 1-(Phenylsulfonyl)indole-2-boronic acid; Methyliminodiacetic acid anhydride; 1-(Phenylsulfonyl)-2-indolylboronic acid MIDA ester; 1-(Phenylsulfonyl)indole-3-boronic acid MIDA ester; 1-(Phenylsulfonyl)indole-3-boronic acid; 1-(Phenylsulfonyl)-3-indolylboronic acid MIDA ester

登记号

• CAS号: 1158984-95-2
• MDL号: MFCD11215206
• PubChem SID: 162235812
• PubChem CID: 44138340

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4524698
• LogD (pH = 7.4): 3.4571402
• Log P: 3.4572
• 摩尔折射率: 99.1365 cm^3
• 极化性: 42.77026 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159-165 °C; 252-257 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C19H17BN2O6S

详细说明

Sigma Aldrich - 697443

Application
不含结晶溶剂。可含多达 1.2 摩尔当量的 DMSO
MIDA boronate for slow-release cross-coupling1MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplings.Suzuki Cross-Coupling with MIDA Boronates
包装
1, 5 g in glass bottle

Sigma Aldrich - 732419

包装
1, 5 g in glass bottle
Legal Information
May be covered by one or more of US 2009/0030238 and WO 09/14550.