2-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 165256
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)OCC1CC1
• Canonical SMILES: O=C1N(OCC2CC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c14-11-9-3-1-2-4-10(9)12(15)13(11)16-7-8-5-6-8/h1-4,8H,5-7H2
• InChIKey: SVOICZNJJFJTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(cyclopropylmethoxy)isoindole-1,3-dione
• 别名: 2-(Cyclopropylmethoxy)-1H-isoindole-1,3(2H)-dione; 2-Cyclopropylmethoxyisoindole-1,3-dione; N-(Cyclopropylmethoxy)phthalimide

登记号

• CAS号: 113211-15-7
• PubChem SID: 162259389
• PubChem CID: 1484310

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8487793
• LogD (pH = 7.4): 1.8487793
• Log P: 1.8487793
• 摩尔折射率: 57.5037 cm^3
• 极化性: 21.495758 Å^3
• 极化表面积: 46.61 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: Dimethyl Sulfoxide; Methanol
• 外观: Pale-Yellow Solid

详细说明

Toronto Research Chemicals - C988680

It is used for preparation of phenylaminobenzimidazoles and analogs as MEK inhibitors for the treatment of chronic pain.

参考文献

• Cowan, K., et al.: J. Exp. Biol., 206, 1107 (2003)
• LoRusso, P., et al.: J. Clin. Oncol., 23, 5281 (2003)
• Wallace, E., et al.: J. Med. Chem., 49, 441 (2003)