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

• ChemBase编号: 280030
• 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)N1c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C11H9ClN2O3/c12-7-2-1-3-8(6-7)14-10(15)5-4-9(13-14)11(16)17/h1-3,6H,4-5H2,(H,16,17)
• InChIKey: SUAQJCFICUVEAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06496501
• PubChem SID: 180665561
• PubChem CID: 4739154

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.5569503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8204871
• LogD (pH = 7.4): -1.4859004
• Log P: 2.0229738
• 摩尔折射率: 60.6414 cm^3
• 极化性: 23.226812 Å^3
• 极化表面积: 69.97 Å^2

分子性质

理化性质

• 疏水性(logP): 2.307

产品相关信息

• 纯度: 95%