methyl 8,8-dioxo-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-4-carboxylate

• ChemBase编号: 273038
• 分子式: C10H8N4O4S
• 平均质量: 280.25992
• 单一同位素质量: 280.02662576
• SMILES: S1(=O)(=O)Nc2n(nc(n2)C(=O)OC)c2c1cccc2
• Canonical SMILES: COC(=O)c1nn2c(n1)NS(=O)(=O)c1c2cccc1
• InChI: InChI=1S/C10H8N4O4S/c1-18-9(15)8-11-10-13-19(16,17)7-5-3-2-4-6(7)14(10)12-8/h2-5H,1H3,(H,11,12,13)
• InChIKey: CIYREOGBZGEEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-4-carboxylate
• IUPAC传统名: methyl 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-4-carboxylate
• 别名: methyl 8,8-dioxo-8$l^{6}-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-4-carboxylate

登记号

• MDL号: MFCD18917244
• PubChem SID: 164328948
• PubChem CID: 54592726

理论计算性质

• Acid pKa: 5.429031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65968317
• LogD (pH = 7.4): -0.062952414
• Log P: 0.9556925
• 摩尔折射率: 65.5275 cm^3
• 极化性: 25.655827 Å^3
• 极化表面积: 103.18 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: 262 - 264°C
• 疏水性(logP): -0.103

产品相关信息

• 纯度: 95%