5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

• ChemBase编号: 255697
• 分子式: C11H11N3O3
• 平均质量: 233.22334
• 单一同位素质量: 233.08004123
• SMILES: C1(=NN(C(=O)C(N1)C)c1ccccc1)C(=O)O
• Canonical SMILES: CC1NC(=NN(C1=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c1-7-10(15)14(8-5-3-2-4-6-8)13-9(12-7)11(16)17/h2-7H,1H3,(H,12,13)(H,16,17)
• InChIKey: BNUVSNJZDYXDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid
• IUPAC传统名: 5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxylic acid
• 别名: 5-methyl-6-oxo-1-phenyl-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

登记号

• MDL号: MFCD09971656
• PubChem SID: 164311607
• PubChem CID: 42954792

理论计算性质

• Acid pKa: 2.5841832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9827054
• LogD (pH = 7.4): -2.6685526
• Log P: 0.8390218
• 摩尔折射率: 58.6896 cm^3
• 极化性: 22.446476 Å^3
• 极化表面积: 82.0 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

• 疏水性(logP): 1.37

产品相关信息

• 纯度: 95%