2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase编号: 249540
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: N1(C(=O)N(C(C1=O)C)c1ccc(cc1)C)CC(=O)O
• Canonical SMILES: CC1C(=O)N(C(=O)N1c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-8-3-5-10(6-4-8)15-9(2)12(18)14(13(15)19)7-11(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)
• InChIKey: XBLRLNUGHFWYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC传统名: [4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
• 别名: [4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid

登记号

• MDL号: MFCD06655890
• PubChem SID: 164305450
• PubChem CID: 4962468

理论计算性质

• Acid pKa: 3.5315955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74601996
• LogD (pH = 7.4): -2.1504478
• Log P: 1.2152591
• 摩尔折射率: 66.2368 cm^3
• 极化性: 25.413567 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.789

产品相关信息

• 纯度: 95%