{5-bromo-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid

• ChemBase编号: 10770
• 分子式: C13H15BBrNO4
• 平均质量: 339.9775
• 单一同位素质量: 339.02775037
• SMILES: n1(c(cc2cc(ccc12)Br)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: RBYTXZMVOGZESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-bromo-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid
• IUPAC传统名: 5-bromo-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
• 别名: 1-(叔丁氧羰基-5-溴-1H-吲哚-2-基)硼酸; N-(Boc-5-溴-2-吲哚基)硼酸; 1-Boc-5-溴吲哚-2-硼酸; 5-bromo-1-(tert-butoxycarbonyl)-1H-indol-2-ylboronic acid; 5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl boronic acid; 5-Bromo-1H-indole-2-boronic acid, N-BOC protected; 5-Bromo-N-(Boc)indole-2-boronic acid; 1-(tert-Butoxycarbonyl-5-bromo-1H-indol-2-yl)boronic acid; (N-Boc-5-bromo-2-indolyl)boronic acid; 5-Bromo-1-tert-butoxycarbonyl-1H-indole-2-boronic acid; 1-Boc-5-bromoindole-2-boronic acid

登记号

• CAS号: 475102-13-7
• MDL号: MFCD03701683
• PubChem SID: 160974077; 24882851
• PubChem CID: 2794714

理论计算性质

• Acid pKa: 8.20348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.459446
• LogD (pH = 7.4): 3.3971977
• Log P: 3.4603
• 摩尔折射率: 73.2656 cm^3
• 极化性: 31.467379 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 130 °C (dec.)(lit.)

安全信息

• 保存注意事项: Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C13H15BBrNO4

详细说明

Sigma Aldrich - 637394

包装
1 g in glass bottle