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

• ChemBase编号: 241278
• 分子式: C12H12N2O4S
• 平均质量: 280.29968
• 单一同位素质量: 280.05177787
• SMILES: N1(C(=O)C(NC1=O)(C1CC1)c1sccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C1CC1)c1cccs1
• InChI: InChI=1S/C12H12N2O4S/c15-9(16)6-14-10(17)12(7-3-4-7,13-11(14)18)8-2-1-5-19-8/h1-2,5,7H,3-4,6H2,(H,13,18)(H,15,16)
• InChIKey: ZPORFYRJWJKXNX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16208422
• PubChem SID: 164297188
• PubChem CID: 54979924

理论计算性质

• Acid pKa: 4.010966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5416759
• LogD (pH = 7.4): -2.1958144
• Log P: 0.95728487
• 摩尔折射率: 65.1819 cm^3
• 极化性: 25.383732 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): 1.172

产品相关信息

• 纯度: 95%