5-methyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 250631
• 分子式: C11H10N6O2
• 平均质量: 258.2361
• 单一同位素质量: 258.08652359
• SMILES: N1C(=O)C(NC1=O)(c1cc(n2nnnc2)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C11H10N6O2/c1-11(9(18)13-10(19)14-11)7-3-2-4-8(5-7)17-6-12-15-16-17/h2-6H,1H3,(H2,13,14,18,19)
• InChIKey: UERGTDHREWSFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[3-(1,2,3,4-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[3-(1H-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

登记号

• MDL号: MFCD07366454
• PubChem SID: 164306541
• PubChem CID: 16226788

理论计算性质

• Acid pKa: 9.780985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.043623377
• LogD (pH = 7.4): -0.04538283
• Log P: -0.04360084
• 摩尔折射率: 67.0522 cm^3
• 极化性: 24.78538 Å^3
• 极化表面积: 101.8 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: 190 - 192°C
• 疏水性(logP): -0.014

产品相关信息

• 纯度: 95%