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

• ChemBase编号: 71261
• 分子式: C14H18BNO4
• 平均质量: 275.10802
• 单一同位素质量: 275.13288846
• SMILES: n1(c(cc2c1ccc(c2)C)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C14H18BNO4/c1-9-5-6-11-10(7-9)8-12(15(18)19)16(11)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
• InChIKey: PEOOUPNYKOKTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(tert-butoxy)carbonyl]-5-methyl-1H-indol-2-yl}boronic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-5-methylindol-2-ylboronic acid
• 别名: 1-Boc-5-甲基吲哚-2-硼酸; N-Boc-5-methyl-1H-indole-2-boronic acid; 2-Borono-1-(tert-butoxycarbonyl)-5-methyl-1H-indole; tert-Butyl 2-borono-5-methyl-1H-indole-1-carboxylate; 5-Methyl-1H-indole-2-boronic acid, N-BOC protected 97%; 1-tert-Butoxycarbonyl-5-methylindole-2-boronic acid; 1-Boc-5-methylindole-2-boronic acid; (1-(tert-Butoxycarbonyl)-5-methyl-1H-indol-2-yl)boronic acid; 1-BOC-5-METHYL-1H-INDOLE-2-BORONIC ACID

登记号

• CAS号: 475102-14-8
• MDL号: MFCD04114580
• PubChem SID: 162036851
• PubChem CID: 3863265

理论计算性质

• Acid pKa: 8.216832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1348717
• LogD (pH = 7.4): 3.0743802
• Log P: 3.1357
• 摩尔折射率: 70.684 cm^3
• 极化性: 30.460539 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: 112-116°C; 112-116°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon/Store at -20oC
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 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

产品相关信息

• 纯度: 97%; 98%