ethyl 6-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-5-carboxylate

• ChemBase编号: 804454
• 分子式: C7H9N3O3S
• 平均质量: 215.22966
• 单一同位素质量: 215.03646216
• SMILES: n1nc(nc(c1O)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1nc(SC)nnc1O
• InChI: InChI=1S/C7H9N3O3S/c1-3-13-6(12)4-5(11)9-10-7(8-4)14-2/h3H2,1-2H3,(H,9,11)
• InChIKey: KVGNDORPOFGSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-5-carboxylate
• IUPAC传统名: ethyl 6-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-5-carboxylate
• 别名: ETHYL 6-HYDROXY-3-(METHYLTHIO)-1,2,4-TRIAZINE-5-CARBOXYLATE

登记号

• CAS号: 96259-27-7

理论计算性质

• Acid pKa: 7.8631034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8621557
• LogD (pH = 7.4): 1.7384951
• Log P: 1.8639961
• 摩尔折射率: 53.9868 cm^3
• 极化性: 19.611502 Å^3
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%