ethyl 5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

• ChemBase编号: 40652
• 分子式: C9H10N2O3S
• 平均质量: 226.2523
• 单一同位素质量: 226.04121319
• SMILES: n12c(=O)c(cnc1SCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)CCS2
• InChI: InChI=1S/C9H10N2O3S/c1-2-14-8(13)6-5-10-9-11(7(6)12)3-4-15-9/h5H,2-4H2,1H3
• InChIKey: HYGPOYRIGOMNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-oxo-2H,3H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• 别名: ethyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate; Ethyl 5-oxo-2,3-dihydro-5H-[1,3]thiazolo-[3,2-a]pyrimidine-6-carboxylate; Ethyl 5-oxo-2,3-dihydro-5H-pyrimido[2,1-b][1,3]thiazole-6-carboxylate; Ethyl 5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate

登记号

• CAS号: 32084-53-0
• MDL号: MFCD00085067
• PubChem SID: 162045415
• PubChem CID: 641871

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9805808
• LogD (pH = 7.4): 0.9805808
• Log P: 0.9805808
• 摩尔折射率: 55.9919 cm^3
• 极化性: 21.48927 Å^3
• 极化表面积: 58.97 Å^2

分子性质

理化性质

• 熔点: 175 - 177 °C; 175-176°C; 175-177°C

安全信息

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

产品相关信息

• 纯度: >95%; 95+%; 97%