[3-(methylcarbamoyl)phenyl]boronic acid

• ChemBase编号: 74805
• 分子式: C8H10BNO3
• 平均质量: 178.9809
• 单一同位素质量: 179.07537359
• SMILES: O=C(c1cccc(c1)B(O)O)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C8H10BNO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• InChIKey: FYFFPNFUVMBPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(methylcarbamoyl)phenyl]boronic acid
• IUPAC传统名: 3-(methylcarbamoyl)phenylboronic acid
• 别名: 3-Borono-N-methylbenzamide; 3-(Methylcarbamoyl)benzeneboronic acid; 3-(N-METHYLAMINOCARBONYL)PHENYLBORONIC ACID; B-[3-[(Methylamino)carbonyl]phenyl]boronic Acid; 3-(Methylcarbamoyl)phenylboronic Acid; [3-(Methylaminocarbonyl)phenyl]boronic Acid; [3-(N-Methylaminocarbonyl)phenyl]boronic Acid; 3-(Methylaminocarbonyl)benzeneboronic Acid

登记号

• CAS号: 832695-88-2
• MDL号: MFCD04038918
• PubChem SID: 162039723
• PubChem CID: 2773524

理论计算性质

• Acid pKa: 8.609295
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5370641
• LogD (pH = 7.4): 0.5115113
• Log P: 0.5374
• 摩尔折射率: 44.5786 cm^3
• 极化性: 18.222385 Å^3
• 极化表面积: 69.56 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: 114-124°C

安全信息

• 保存注意事项: Harmful/Store under Argon/Keep Cold

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - M285775

Used in the preparation of thiazolopyridinylacetamide derivatives and analogs for use as PI3K and mTOR kinase inhibitors.

参考文献

• Ashwell, M., et al.: Bioorg. Med. Chem. Lett., 10, 783 (2000)
• Arai, Y., et al.: Curr. Opin. Pharmacol., 7, 124 (2000)
• Decaux, G., et al.: Lancet, 371, 1624 (2000)