1-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 279804
• 分子式: C11H9FN2O3
• 平均质量: 236.1991632
• 单一同位素质量: 236.05972038
• SMILES: N1(N=C(C(=O)O)CCC1=O)c1c(F)cccc1
• Canonical SMILES: O=C1CCC(=NN1c1ccccc1F)C(=O)O
• InChI: InChI=1S/C11H9FN2O3/c12-7-3-1-2-4-9(7)14-10(15)6-5-8(13-14)11(16)17/h1-4H,5-6H2,(H,16,17)
• InChIKey: GTLCODJHVHUOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-(2-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 1-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD08444922
• PubChem SID: 164335714
• PubChem CID: 16228356

理论计算性质

• Acid pKa: 2.5701122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2713596
• LogD (pH = 7.4): -1.9466246
• Log P: 1.561631
• 摩尔折射率: 56.053 cm^3
• 极化性: 21.066673 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): 1.737

产品相关信息

• 纯度: 95%