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

• ChemBase编号: 257612
• 分子式: C11H9ClN2O3
• 平均质量: 252.65376
• 单一同位素质量: 252.03016984
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O3/c12-7-1-3-8(4-2-7)14-10(15)6-5-9(13-14)11(16)17/h1-4H,5-6H2,(H,16,17)
• InChIKey: RIWSEKKEBZUIFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09047271
• PubChem SID: 164313522
• PubChem CID: 16774861

理论计算性质

• Acid pKa: 2.554915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8221003
• LogD (pH = 7.4): -1.4859945
• Log P: 2.0229738
• 摩尔折射率: 60.6414 cm^3
• 极化性: 23.22476 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: 161 - 163°C
• 疏水性(logP): 2.307

产品相关信息

• 纯度: 95%