3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 249313
• 分子式: C12H15N3O2
• 平均质量: 233.2664
• 单一同位素质量: 233.11642674
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C)N
• Canonical SMILES: O=C1NC(C(=O)N1N)(C)CCc1ccccc1
• InChI: InChI=1S/C12H15N3O2/c1-12(10(16)15(13)11(17)14-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8,13H2,1H3,(H,14,17)
• InChIKey: UIXKYGNLIVLFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD06655698
• PubChem SID: 164305223
• PubChem CID: 4962270

理论计算性质

• Acid pKa: 11.441157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3555001
• LogD (pH = 7.4): 1.355687
• Log P: 1.355729
• 摩尔折射率: 63.9574 cm^3
• 极化性: 24.502583 Å^3
• 极化表面积: 75.43 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

• 熔点: 16 - 18°C
• 疏水性(logP): 0.912

产品相关信息

• 纯度: 95%