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

• ChemBase编号: 9916
• 分子式: C9H14BNO4
• 平均质量: 211.02276
• 单一同位素质量: 211.10158833
• SMILES: c1ccn(c1B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cccn1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h4-6,13-14H,1-3H3
• InChIKey: ZWGMJLNXIVRFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(tert-butoxy)carbonyl]-1H-pyrrol-2-yl}boronic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)pyrrol-2-ylboronic acid
• 别名: 1-叔丁氧羰基-2-吡咯基硼酸; 1-Boc-吡咯-2-硼酸; N-Boc-2-Pyrroleboronic acid; N-Boc-2-pyrroleboronic Acid; 2-Borono-1H-pyrrole-1-carboxylic Acid 1-(1,1-Dimethylethyl) Ester; (1-(tert-Butoxycarbonyl)pyrrole-2-yl)boronic Acid; [1-[[(1,1-Dimethylethyl)oxy]carbonyl]-1H-pyrrol-2-yl]boronic Acid; N-Boc-pyrryl-boronic Acid; 1-(t-Butoxycarbonyl)pyrrole-2-boronic acid; [1-(tert-butoxycarbonyl)-1H-pyrrol-2-yl]boronic acid; 1-(tert-Butoxycarbonyl)-1H-pyrrole-2-boronic acid; tert-Butyl 2-borono-1H-pyrrole-1-carboxylate; 2-Borono-1-(tert-butoxycarbonyl)-1H-pyrrole; 1H-Pyrrole-2-boronic acid, N-BOC protected; N-Boc-2-pyrryl boronic acid; N-Boc-2-pyrroleboronic acid; 1-tert-Butoxycarbonylpyrrole-2-boronic acid; 1-Boc-pyrrole-2-boronic acid; 1-(TERT-BUTOXYCARBONYL)PYRROLE-2-BORONIC ACID

登记号

• CAS号: 135884-31-0
• MDL号: MFCD01318939
• Beilstein号: 7993875
• PubChem SID: 160973223; 24849035
• PubChem CID: 2734321

理论计算性质

• Acid pKa: 8.277799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5731801
• LogD (pH = 7.4): 1.5201372
• Log P: 1.5739
• 摩尔折射率: 49.3151 cm^3
• 极化性: 21.230778 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 105-108°C; 93-98 °C (dec.)(lit.); 93-98°C; 94-96°C

安全信息

• 保存注意事项: Irritant/Moisture Sensitive/Store under Argon/Store at -20°C; 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: 26-37-60
• 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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (T); 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H14BNO4

详细说明

Sigma Aldrich - 15047

包装
1 g in poly tube
250 mg in poly bottle

参考文献

• Rheault, T., et al.: Bioorg. Med. Chem. Lett., 19, 817 (2009)