1-(2,5-dimethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 233214
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: N1(N=C(C(=O)O)CCC1=O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1N1N=C(CCC1=O)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-8-3-4-9(2)11(7-8)15-12(16)6-5-10(14-15)13(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
• InChIKey: LJNTYZHNCGYZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 1-(2,5-dimethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD04633153
• PubChem SID: 164289124
• PubChem CID: 4983517

理论计算性质

• Acid pKa: 3.0660882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04378805
• LogD (pH = 7.4): -1.0204291
• Log P: 2.445772
• 摩尔折射率: 65.919 cm^3
• 极化性: 24.800993 Å^3
• 极化表面积: 69.97 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: 149 - 151°C
• 疏水性(logP): 2.592

产品相关信息

• 纯度: 95%