2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid

• ChemBase编号: 289659
• 分子式: C16H11FN2O3
• 平均质量: 298.2685432
• 单一同位素质量: 298.07537044
• SMILES: OC(=O)c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1
• Canonical SMILES: OC(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
• InChIKey: PAXLJNGPFJEKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
• 别名: 2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid

登记号

• CAS号: 763114-26-7
• MDL号: MFCD14636678
• PubChem SID: 180675190
• PubChem CID: 24811740

理论计算性质

• Acid pKa: 3.2701848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25854534
• LogD (pH = 7.4): -0.96267194
• Log P: 2.4696589
• 摩尔折射率: 78.1908 cm^3
• 极化性: 28.48372 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%