ethyl 2-(chloromethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 35448
• 分子式: C11H11ClN2O3S
• 平均质量: 286.73464
• 单一同位素质量: 286.0178909
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CCl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl
• InChI: InChI=1S/C11H11ClN2O3S/c1-3-17-11(16)8-5(2)7-9(15)13-6(4-12)14-10(7)18-8/h3-4H2,1-2H3,(H,13,14,15)
• InChIKey: NDYRHNGDLDUAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(chloromethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 2-(chloromethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: Ethyl 2-(chloromethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate; 2-Chloromethyl-5-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

登记号

• CAS号: 89567-06-6
• MDL号: MFCD03658018
• PubChem SID: 160998755
• PubChem CID: 2339310

理论计算性质

• Acid pKa: 9.205893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.26329
• LogD (pH = 7.4): 2.2574053
• Log P: 2.263368
• 摩尔折射率: 70.008 cm^3
• 极化性: 25.579247 Å^3
• 极化表面积: 67.76 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: 190 - 192°C
• 疏水性(logP): 1.745

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%