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

• ChemBase编号: 252961
• 分子式: C12H11ClN2O3
• 平均质量: 266.68034
• 单一同位素质量: 266.0458199
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1cc(c(cc1)C)Cl
• Canonical SMILES: O=C1CCC(=NN1c1ccc(c(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C12H11ClN2O3/c1-7-2-3-8(6-9(7)13)15-11(16)5-4-10(14-15)12(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)
• InChIKey: ITQRUBZAMQULTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04631696
• PubChem SID: 164308871
• PubChem CID: 3579284

理论计算性质

• Acid pKa: 2.7075229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18371068
• LogD (pH = 7.4): -0.9642233
• Log P: 2.536395
• 摩尔折射率: 65.6826 cm^3
• 极化性: 24.975866 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

• 疏水性(logP): 2.806

产品相关信息

• 纯度: 95%