1H,2H,3H,4H,5H,10H-azepino[3,4-b]indole-1,5-dione; methanesulfonic acid

• ChemBase编号: 167520
• 分子式: C13H14N2O5S
• 平均质量: 310.32566
• 单一同位素质量: 310.06234256
• SMILES: c1cccc2c1c1c([nH]2)C(=O)NCCC1=O.OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)O.O=C1NCCC(=O)c2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H10N2O2.CH4O3S/c15-9-5-6-13-12(16)11-10(9)7-3-1-2-4-8(7)14-11;1-5(2,3)4/h1-4,14H,5-6H2,(H,13,16);1H3,(H,2,3,4)
• InChIKey: JQUVSIPUULTQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,4H,5H,10H-azepino[3,4-b]indole-1,5-dione; methanesulfonic acid
• IUPAC传统名: 2H,3H,4H,10H-azepino[3,4-b]indole-1,5-dione; methanesulfonic acid
• 别名: 3,4-Dihydro-azepino[3,4-b]indole-1,5(2H,10H)-dione Methanesulfonate Salt; 3,4-Dihydro-2H,10H-azepino[3,4-b]indole-1,5-dione Methanesulfonate Salt

登记号

• PubChem SID: 162261653
• PubChem CID: 71316131

理论计算性质

• Acid pKa: 9.848765
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.56229746
• LogD (pH = 7.4): 0.5609613
• Log P: 0.56231457
• 摩尔折射率: 59.5402 cm^3
• 极化性: 23.22392 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol
• 外观: Brown Solid
• 熔点: 260-273°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D448390

A myt1 kinase inhibitor for the treatment of cancer and proliferative diseases.

参考文献

• Meijer, L., et al.: Chem. Biol. 7, 15 (2000)