methyl 3-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)thiophene-2-carboxylate

• ChemBase编号: 39703
• 分子式: C11H7N3O4S
• 平均质量: 277.25598
• 单一同位素质量: 277.01572672
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C#N)c1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1n1cc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H7N3O4S/c1-18-10(16)8-7(2-3-19-8)14-5-6(4-12)9(15)13-11(14)17/h2-3,5H,1H3,(H,13,15,17)
• InChIKey: DRBNOTRZKNVMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(5-cyano-2,4-dioxo-3H-pyrimidin-1-yl)thiophene-2-carboxylate
• 别名: Methyl 3-[5-cyano-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]-2-thiophenecarboxylate

登记号

• MDL号: MFCD00172924
• PubChem SID: 161003010
• PubChem CID: 2822104

理论计算性质

• Acid pKa: 1.6701353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1828499
• LogD (pH = 7.4): -1.1883138
• Log P: 0.7545605
• 摩尔折射率: 64.6124 cm^3
• 极化性: 24.156315 Å^3
• 极化表面积: 99.5 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: 260 - 262 °C; 260-262°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%