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

• ChemBase编号: 279384
• 分子式: C12H9ClN2O3
• 平均质量: 264.66446
• 单一同位素质量: 264.03016984
• SMILES: n1n(c(cc(=O)c1C(=O)O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C12H9ClN2O3/c1-7-5-10(16)11(12(17)18)14-15(7)9-4-2-3-8(13)6-9/h2-6H,1H3,(H,17,18)
• InChIKey: AUNXJUKTLFEODP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11544250
• PubChem SID: 164335294
• PubChem CID: 13084157

理论计算性质

• Acid pKa: 3.2370794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.912527
• LogD (pH = 7.4): -0.2837702
• Log P: 3.154917
• 摩尔折射率: 77.8667 cm^3
• 极化性: 24.807465 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: 223 - 225°C
• 疏水性(logP): 2.914

产品相关信息

• 纯度: 95%