{3-[(13C,2H3)methylcarbamoyl]phenyl}boronic acid

• ChemBase编号: 173258
• 分子式: C8H10BNO3
• 平均质量: 179.97355484
• 单一同位素质量: 180.07872842
• SMILES: c1ccc(cc1B(O)O)C(=O)N[13CH3]
• Canonical SMILES: [13CH3]NC(=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)/i1+1
• InChIKey: FYFFPNFUVMBPRZ-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(^1^3C,^2H₃)methylcarbamoyl]phenyl}boronic acid
• IUPAC传统名: 3-[(^1^3C,^2H₃)methylcarbamoyl]phenylboronic acid
• 别名: B-[3-[(Methylamino)carbonyl]phenyl]boronic Acid-13C,d3; 3-(Methylcarbamoyl)phenylboronic Acid-13C,d3; [3-(Methylaminocarbonyl)phenyl]boronic Acid-13C,d3; [3-(N-Methylaminocarbonyl)phenyl]boronic Acid-13C,d3; 3-(Methylaminocarbonyl)benzeneboronic Acid-13C,d3

登记号

• PubChem SID: 164229168
• PubChem CID: 71750178

理论计算性质

• Acid pKa: 8.609295
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5370642
• LogD (pH = 7.4): 0.5115113
• Log P: 0.5374
• 摩尔折射率: 44.5786 cm^3
• 极化性: 18.222559 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

详细说明

Toronto Research Chemicals - M285777

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)