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

• ChemBase编号: 233029
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-8-3-2-4-9(7-8)14-11(15)6-5-10(13-14)12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
• InChIKey: RLGKJWHAKRDOEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04632059
• PubChem SID: 164288939
• PubChem CID: 3747292

理论计算性质

• Acid pKa: 2.9482782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57712525
• LogD (pH = 7.4): -1.548068
• Log P: 1.9323505
• 摩尔折射率: 60.8778 cm^3
• 极化性: 23.043594 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: 152 - 154°C
• 疏水性(logP): 2.093

产品相关信息

• 纯度: 95%