(4-carbamoylphenyl)boronic acid

• ChemBase编号: 10541
• 分子式: C7H8BNO3
• 平均质量: 164.95432
• 单一同位素质量: 165.05972352
• SMILES: C(=O)(c1ccc(cc1)B(O)O)N
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N)O
• InChI: InChI=1S/C7H8BNO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H2,9,10)
• InChIKey: GNRHNKBJNUVWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-carbamoylphenyl)boronic acid
• IUPAC传统名: 4-carbamoylphenylboronic acid
• 别名: 4-甲酰胺基苯硼酸; 4-氨基甲酰基苯硼酸; 4-(Aminocarbonyl)benzeneboronic acid; 4-Carbamoylbenzeneboronic acid; Benzamide-4-boronic acid; 4-Carbamoylbenzeneboronic acid; 4-Carbamoylphenylboronic acid; 4-Aminocarbonylphenylboronic acid; 4-AMINOCARBONYLPHENYLBORONIC ACID; 4-Carbamoylphenylboronic acid

登记号

• CAS号: 123088-59-5
• MDL号: MFCD03411940
• PubChem SID: 24885784; 160973848
• PubChem CID: 2737811

理论计算性质

• Acid pKa: 8.602169
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.29055843
• LogD (pH = 7.4): 0.26459524
• Log P: 0.2909
• 摩尔折射率: 39.6819 cm^3
• 极化性: 16.390451 Å^3
• 极化表面积: 83.55 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: 229-234 °C; 229-234°C°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under inert gas/Keep Cold
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• 线性分子式: (H2NCO)C6H4B(OH)2

详细说明

Sigma Aldrich - 683876

包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Suzuki-Miyaura, Sonogashira and Buchwald-Hartwig cross-coupling reactions for the synthesis of substituted pyrene derivatives1
• Suzuki-Miyaura reactions for the synthesis of aryl-substituted oxabenzindoles and methanobenzindoles2 or 2-aminoimidazole triazoles3
• Three-component coupling with triflates and alkenes4Reactant involved in synthesis of biologically active molecules including:
• Hybrid peptidomimetic molecules as STAT3 protein inhibitors5
• Vasopressin V1B receptor antagonists for use as antidepressants oand anxiolytics6
• (Thienopyridine)caboxamides as CHK1 inhibitors7