2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}benzoic acid

• ChemBase编号: 240271
• 分子式: C12H12N2O4S
• 平均质量: 280.29968
• 单一同位素质量: 280.05177787
• SMILES: N1C(=O)NC(C1=O)(CSc1c(C(=O)O)cccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C12H12N2O4S/c1-12(10(17)13-11(18)14-12)6-19-8-5-3-2-4-7(8)9(15)16/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,17,18)
• InChIKey: PNBKVPJQBCUEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}benzoic acid
• IUPAC传统名: 2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}benzoic acid
• 别名: 2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]thio}benzoic acid

登记号

• MDL号: MFCD06359553
• PubChem SID: 164296181
• PubChem CID: 4868395

理论计算性质

• Acid pKa: 3.4099603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0557272
• LogD (pH = 7.4): -2.3794825
• Log P: 1.0223372
• 摩尔折射率: 69.812 cm^3
• 极化性: 26.701416 Å^3
• 极化表面积: 95.5 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): 0.422

产品相关信息

• 纯度: 95%