6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 114863
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1ccccc1
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-10-7-6-9(11(15)16)12-13(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: YVKMCSMHVJNAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 6-Oxo-1-phenyl-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid

登记号

• CAS号: 33548-33-3
• MDL号: MFCD03964671
• PubChem SID: 162099780
• PubChem CID: 1506927

理论计算性质

• Acid pKa: 2.821109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2035598
• LogD (pH = 7.4): -2.073425
• Log P: 1.4189291
• 摩尔折射率: 55.8366 cm^3
• 极化性: 21.287941 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: 169 - 171°C
• 分配系数: 1.097
• 疏水性(logP): 1.594

产品相关信息

• 纯度: 95%; 95+%