ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate

• ChemBase编号: 88994
• 分子式: C12H10N2O2S
• 平均质量: 246.285
• 单一同位素质量: 246.04629857
• SMILES: n12c(nc(c1)C(=O)OCC)sc1c2cccc1
• Canonical SMILES: CCOC(=O)c1cn2c(n1)sc1c2cccc1
• InChI: InChI=1S/C12H10N2O2S/c1-2-16-11(15)8-7-14-9-5-3-4-6-10(9)17-12(14)13-8/h3-7H,2H2,1H3
• InChIKey: REOXQBVMMDCPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate; ethyl 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate
• IUPAC传统名: ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate; ethyl 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate
• 别名: ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate; Ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate 97%

登记号

• CAS号: 64951-05-9
• MDL号: MFCD00203009
• PubChem SID: 162075880
• PubChem CID: 1480574

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.302045
• LogD (pH = 7.4): 2.3020992
• Log P: 2.3021
• 摩尔折射率: 76.0261 cm^3
• 极化性: 25.758251 Å^3
• 极化表面积: 43.6 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

• 熔点: 81°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%