3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 265830
• 分子式: C11H12ClN3O2
• 平均质量: 253.68488
• 单一同位素质量: 253.06180432
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C11H12ClN3O2/c1-11(2)9(16)15(10(17)14-11)6-7-3-4-8(12)13-5-7/h3-5H,6H2,1-2H3,(H,14,17)
• InChIKey: WEGIYMWYMTZNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

登记号

• MDL号: MFCD09816309
• PubChem SID: 164321740
• PubChem CID: 20120169

理论计算性质

• Acid pKa: 10.391144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1059941
• LogD (pH = 7.4): 1.1055702
• Log P: 1.1060083
• 摩尔折射率: 63.4718 cm^3
• 极化性: 24.181602 Å^3
• 极化表面积: 62.3 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: 127 - 129°C
• 疏水性(logP): 1.041

产品相关信息

• 纯度: 95%