(3-carbamoylphenyl)boronic acid

• ChemBase编号: 10542
• 分子式: C7H8BNO3
• 平均质量: 164.95432
• 单一同位素质量: 165.05972352
• SMILES: C(=O)(c1cccc(c1)B(O)O)N
• Canonical SMILES: OB(c1cccc(c1)C(=O)N)O
• InChI: InChI=1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
• InChIKey: WDGWHKRJEBENCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-carbamoylphenyl)boronic acid
• IUPAC传统名: 3-carbamoylphenylboronic acid
• 别名: 3-甲酰胺基苯硼酸; 3-氨基甲酰基苯硼酸; 3-(Aminocarbonyl)benzeneboronic acid; 3-Carbamoylbenzeneboronic acid 98%; (3-Carbamoylphenyl)boronic acid; 3-AMINOCARBONYLPHENYLBORONIC ACID; 3-Carbamoylphenylboronic acid; 3-Aminocarbonylphenylboronic acid; Benzamide-3-boronic acid

登记号

• CAS号: 351422-73-6
• MDL号: MFCD03411948
• PubChem SID: 160973849
• PubChem CID: 2737814

理论计算性质

• Acid pKa: 8.610443
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.29056466
• LogD (pH = 7.4): 0.2650777
• Log P: 0.2909
• 摩尔折射率: 39.6819 cm^3
• 极化性: 16.389675 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: 221-226 °C; 232-238°C

安全信息

• 保存注意事项: IRRITANT; Irritant/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: 97%; 98%
• 线性分子式: (H2NCO)C6H4B(OH)2

详细说明

Sigma Aldrich - 683868

包装
1, 5 g in glass bottle
Application
Reactant involved in the synthesis of a variety of inhibitors including:
• Orally active phosphodiesterase 10A inhibitors1
• Pyrimidine derivatives as TpI2 kinase inhibitors2
• Peptidomimetic inhibitors of STAT3 protein3Reactant involved in:
• Oxidative cross-coupling with mercaptoacetylenes4
• Trifluoromethylation via a Collidine trifluoromethylating agent5
• Suzuki cross-coupling reactions6