ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate

• ChemBase编号: 42486
• 分子式: C13H12N2O4S2
• 平均质量: 324.37538
• 单一同位素质量: 324.02384887
• SMILES: c12n(cc(n1)C(=O)OCC)c1c(s2)cc(S(=O)(=O)C)cc1
• Canonical SMILES: CCOC(=O)c1cn2c(n1)sc1c2ccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C13H12N2O4S2/c1-3-19-12(16)9-7-15-10-5-4-8(21(2,17)18)6-11(10)20-13(15)14-9/h4-7H,3H2,1-2H3
• InChIKey: SIEABYGJLHFJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate; ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate
• IUPAC传统名: ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate; ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate
• 别名: Ethyl 7-(methylsulfonyl)imidazo-[2,1-b][1,3]benzothiazole-2-carboxylate; Ethyl 7-(methylsulphonyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxylate; ethyl 7-(methylsulfonyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxylate

登记号

• CAS号: 81022-12-0
• MDL号: MFCD06200989
• PubChem SID: 162047249
• PubChem CID: 2764451

理论计算性质

• Acid pKa: 19.68271
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.073892
• LogD (pH = 7.4): 1.0738999
• Log P: 1.0739
• 摩尔折射率: 90.0297 cm^3
• 极化性: 31.80725 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 242 - 244 °C; 242-244°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%