6-methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 250524
• 分子式: C12H10N2O3
• 平均质量: 230.2194
• 单一同位素质量: 230.06914219
• SMILES: n1c(c(=O)cc(n1c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2ccccc2)c(cc1=O)C
• InChI: InChI=1S/C12H10N2O3/c1-8-7-10(15)11(12(16)17)13-14(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
• InChIKey: IYLQQYCKWAAZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylic acid
• 别名: 6-methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

登记号

• CAS号: 68254-08-0
• MDL号: MFCD01566978
• PubChem SID: 164306434
• PubChem CID: 2784470

理论计算性质

• Acid pKa: 3.4987895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55803216
• LogD (pH = 7.4): -0.8248749
• Log P: 2.5508723
• 摩尔折射率: 73.0619 cm^3
• 极化性: 22.88102 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: 167 - 169°C
• 疏水性(logP): 2.395

产品相关信息

• 纯度: 95%