ethyl 1,6-dimethyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 39820
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: C1(=C(N(C(=S)NC1c1ccccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1
• InChI: InChI=1S/C15H18N2O2S/c1-4-19-14(18)12-10(2)17(3)15(20)16-13(12)11-8-6-5-7-9-11/h5-9,13H,4H2,1-3H3,(H,16,20)
• InChIKey: KPURGESNELLKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,6-dimethyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 1,6-dimethyl-4-phenyl-2-sulfanylidene-3,4-dihydropyrimidine-5-carboxylate
• 别名: Ethyl 1,6-dimethyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

登记号

• CAS号: 108958-81-2
• MDL号: MFCD01112452
• PubChem SID: 161003127
• PubChem CID: 2784297

理论计算性质

• Acid pKa: 12.195511
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.353847
• LogD (pH = 7.4): 2.353841
• Log P: 2.353848
• 摩尔折射率: 84.3215 cm^3
• 极化性: 32.40449 Å^3
• 极化表面积: 41.57 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: 150 - 152 °C; 150-152°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%