2-[2,5-dioxo-4-(propan-2-yl)-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid

• ChemBase编号: 241218
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: N1(C(=O)C(NC1=O)(c1sccc1)C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C(C)C)c1cccs1
• InChI: InChI=1S/C12H14N2O4S/c1-7(2)12(8-4-3-5-19-8)10(17)14(6-9(15)16)11(18)13-12/h3-5,7H,6H2,1-2H3,(H,13,18)(H,15,16)
• InChIKey: RWFACSVRRKQCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-4-(propan-2-yl)-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid
• IUPAC传统名: [4-isopropyl-2,5-dioxo-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid
• 别名: 2-[2,5-dioxo-4-(propan-2-yl)-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid

登记号

• MDL号: MFCD16208421
• PubChem SID: 164297128
• PubChem CID: 54979923

理论计算性质

• Acid pKa: 4.1295166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.035403512
• LogD (pH = 7.4): -1.6594067
• Log P: 1.4210107
• 摩尔折射率: 66.9841 cm^3
• 极化性: 26.084635 Å^3
• 极化表面积: 86.71 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

• 疏水性(logP): 1.746

产品相关信息

• 纯度: 95%