5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride

• ChemBase编号: 243495
• 分子式: C9H10ClN3O2
• 平均质量: 227.6476
• 单一同位素质量: 227.04615426
• SMILES: N1C(=O)C(NC1=O)(c1cnccc1)C.Cl
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccnc1.Cl
• InChI: InChI=1S/C9H9N3O2.ClH/c1-9(6-3-2-4-10-5-6)7(13)11-8(14)12-9;/h2-5H,1H3,(H2,11,12,13,14);1H
• InChIKey: LWHMLBCLSCHGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride
• IUPAC传统名: 5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride
• 别名: 5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride

登记号

• MDL号: MFCD22578683
• PubChem SID: 164299405
• PubChem CID: 71757263

理论计算性质

• Acid pKa: 9.767549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35641986
• LogD (pH = 7.4): -0.3013266
• Log P: -0.2986976
• 摩尔折射率: 47.9604 cm^3
• 极化性: 18.533852 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 129 - 131°C
• 疏水性(logP): -0.451

产品相关信息

• 纯度: 95%