1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 258770
• 分子式: C12H10ClFN2O3
• 平均质量: 284.6708032
• 单一同位素质量: 284.03639809
• SMILES: N1=C(C(=O)O)CCC(=O)N1Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C12H10ClFN2O3/c13-9-5-8(14)2-1-7(9)6-16-11(17)4-3-10(15-16)12(18)19/h1-2,5H,3-4,6H2,(H,18,19)
• InChIKey: LLLDNHZNFJHZKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08442249
• PubChem SID: 164314680
• PubChem CID: 16769094

理论计算性质

• Acid pKa: 2.7117915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48431194
• LogD (pH = 7.4): -1.2681525
• Log P: 2.2321904
• 摩尔折射率: 65.6928 cm^3
• 极化性: 24.865835 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 178 - 180°C
• 疏水性(logP): 2.783

产品相关信息

• 纯度: 95%