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

• ChemBase编号: 56224
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: C1(=C(NC(=S)NC1c1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
• InChI: InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)
• InChIKey: QMFBVGUFEGVPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-6-phenyl-2-sulfanylidene-3,6-dihydro-1H-pyrimidine-5-carboxylate
• 别名: Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• CAS号: 33458-26-3
• MDL号: MFCD00188414
• PubChem SID: 162060987
• PubChem CID: 2737412

理论计算性质

• Acid pKa: 10.881581
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.1301703
• LogD (pH = 7.4): 2.130045
• Log P: 2.130172
• 摩尔折射率: 79.4248 cm^3
• 极化性: 30.560963 Å^3
• 极化表面积: 50.36 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: 180°C; 206 - 208°C
• 疏水性(logP): 2.754

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%