1-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

• ChemBase编号: 255980
• 分子式: C11H11N3O3
• 平均质量: 233.22334
• 单一同位素质量: 233.08004123
• SMILES: N1=C(NCC(=O)N1c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1=NN(C(=O)CN1)c1ccc(cc1)C
• InChI: InChI=1S/C11H11N3O3/c1-7-2-4-8(5-3-7)14-9(15)6-12-10(13-14)11(16)17/h2-5H,6H2,1H3,(H,12,13)(H,16,17)
• InChIKey: SFUGUEFIYAPTNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10686700
• PubChem SID: 164311890
• PubChem CID: 25312499

理论计算性质

• Acid pKa: 2.6119192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.015639
• LogD (pH = 7.4): -2.7224898
• Log P: 0.78367895
• 摩尔折射率: 59.2369 cm^3
• 极化性: 22.373358 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

• 熔点: 98 - 100°C
• 疏水性(logP): 1.35

产品相关信息

• 纯度: 95%