methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

• ChemBase编号: 266884
• 分子式: C12H11NO4S
• 平均质量: 265.28504
• 单一同位素质量: 265.04087884
• SMILES: N1(C(=O)SCC1=O)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C12H11NO4S/c1-17-11(15)9-4-2-8(3-5-9)6-13-10(14)7-18-12(13)16/h2-5H,6-7H2,1H3
• InChIKey: PJDOYJQPIYQMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
• 别名: methyl 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate

登记号

• MDL号: MFCD03948191
• PubChem SID: 164322794
• PubChem CID: 2339188

理论计算性质

• Acid pKa: 18.072765
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6738619
• LogD (pH = 7.4): 1.6738619
• Log P: 1.6738619
• 摩尔折射率: 67.0742 cm^3
• 极化性: 25.83488 Å^3
• 极化表面积: 63.68 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: 117 - 119°C
• 疏水性(logP): 1.837

产品相关信息

• 纯度: 95%