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

• ChemBase编号: 273036
• 分子式: C8H6N4O2S
• 平均质量: 222.22384
• 单一同位素质量: 222.02114645
• SMILES: S1(=O)(=O)Nc2n(c3c1cccc3)ncn2
• Canonical SMILES: O=S1(=O)Nc2ncnn2c2c1cccc2
• InChI: InChI=1S/C8H6N4O2S/c13-15(14)7-4-2-1-3-6(7)12-8(11-15)9-5-10-12/h1-5H,(H,9,10,11)
• InChIKey: KVUKFMLHDLSLSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917243
• PubChem SID: 164328946
• PubChem CID: 54592724

理论计算性质

• Acid pKa: 5.460107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30093652
• LogD (pH = 7.4): -0.33501852
• Log P: 0.57121414
• 摩尔折射率: 53.8413 cm^3
• 极化性: 21.130228 Å^3
• 极化表面积: 76.88 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

• 熔点: 284 - 286°C
• 疏水性(logP): 0.241

产品相关信息

• 纯度: 95%