1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase编号: 249618
• 分子式: C12H9ClN2O3
• 平均质量: 264.66446
• 单一同位素质量: 264.03016984
• SMILES: n1c(c(=O)cc(n1c1ccc(cc1)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1nc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C12H9ClN2O3/c1-7-6-10(16)11(12(17)18)14-15(7)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,17,18)
• InChIKey: JDEKUYKSOCTBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
• 别名: 1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

登记号

• CAS号: 68254-10-4
• MDL号: MFCD00833911
• PubChem SID: 164305528
• PubChem CID: 197225

理论计算性质

• Acid pKa: 3.235097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9106567
• LogD (pH = 7.4): -0.28414357
• Log P: 3.154917
• 摩尔折射率: 77.8667 cm^3
• 极化性: 24.805992 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: 16 - 18°C
• 疏水性(logP): 3.111

产品相关信息

• 纯度: 95%