ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

• ChemBase编号: 265808
• 分子式: C11H13N3O3S
• 平均质量: 267.30422
• 单一同位素质量: 267.06776229
• SMILES: n12c(c(c(c1C)C(=O)OCC)C)c(=O)[nH]nc2S
• Canonical SMILES: CCOC(=O)c1c(C)c2n(c1C)c(S)n[nH]c2=O
• InChI: InChI=1S/C11H13N3O3S/c1-4-17-10(16)7-5(2)8-9(15)12-13-11(18)14(8)6(7)3/h4H2,1-3H3,(H,12,15)(H,13,18)
• InChIKey: JIVFXZJGIBYUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
• IUPAC传统名: ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
• 别名: ethyl 6,8-dimethyl-1-oxo-4-sulfanyl-1H,2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

登记号

• MDL号: MFCD14705854
• PubChem SID: 164321718
• PubChem CID: 47002521

理论计算性质

• Acid pKa: 13.389992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.814793
• LogD (pH = 7.4): 1.8147929
• Log P: 1.8147933
• 摩尔折射率: 70.0288 cm^3
• 极化性: 25.685595 Å^3
• 极化表面积: 72.69 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: 218 - 220°C
• 疏水性(logP): 1.382

产品相关信息

• 纯度: 95%