3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 275748
• 分子式: C10H11BrN2O2S
• 平均质量: 303.17554
• 单一同位素质量: 301.9724606
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1cc(cs1)Br
• Canonical SMILES: Brc1csc(c1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C10H11BrN2O2S/c1-10(2)8(14)13(9(15)12-10)4-7-3-6(11)5-16-7/h3,5H,4H2,1-2H3,(H,12,15)
• InChIKey: OIOLCMVPZBRLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

登记号

• MDL号: MFCD16095067
• PubChem SID: 164331658
• PubChem CID: 54593839

理论计算性质

• Acid pKa: 10.4629135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1810882
• LogD (pH = 7.4): 2.1807215
• Log P: 2.1810927
• 摩尔折射率: 64.2753 cm^3
• 极化性: 24.758852 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 125 - 127°C
• 疏水性(logP): 2.292

产品相关信息

• 纯度: 95%