1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase编号: 88979
• 分子式: C15H20BNO2
• 平均质量: 257.1358
• 单一同位素质量: 257.15870929
• SMILES: n1(C)ccc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1ccc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-6-7-13-11(10-12)8-9-17(13)5/h6-10H,1-5H3
• InChIKey: JQLYKUPEQYNDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC传统名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• 别名: 1-甲基-5-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吲哚; 1-甲基-5-吲哚硼酸频那醇酯; 1-甲基吲哚-5-硼酸频哪醇酯; 1-Methylindole-5-boronic acid, pinacol ester 97%; 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1-Methyl-5-indoleboronic acid pinacol ester; 1-Methylindole-5-boronic acid pinacol ester

登记号

• CAS号: 837392-62-8
• MDL号: MFCD05663865
• PubChem SID: 24883089; 162075865
• PubChem CID: 16217778

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2483
• LogD (pH = 7.4): 4.2483
• Log P: 4.2483
• 摩尔折射率: 71.6963 cm^3
• 极化性: 31.01315 Å^3
• 极化表面积: 23.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110-114 °C(lit.); 110-114°C

安全信息

• 保存注意事项: Irritant/Store under Argon
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C15H20BNO2

详细说明

Sigma Aldrich - 640395

包装
1, 5 g in glass bottle