2-[3-chloro-2-(hydroxymethyl)phenyl]-8-fluoro-1,2-dihydrophthalazin-1-one

• ChemBase编号: 800789
• 分子式: C15H10ClFN2O2
• 平均质量: 304.7035032
• 单一同位素质量: 304.04148347
• SMILES: c1cc(c2c(=O)n(ncc2c1)c1c(c(ccc1)Cl)CO)F
• Canonical SMILES: OCc1c(Cl)cccc1n1ncc2c(c1=O)c(F)ccc2
• InChI: InChI=1S/C15H10ClFN2O2/c16-11-4-2-6-13(10(11)8-20)19-15(21)14-9(7-18-19)3-1-5-12(14)17/h1-7,20H,8H2
• InChIKey: XBIRPTASPFNLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-chloro-2-(hydroxymethyl)phenyl]-8-fluoro-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[3-chloro-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
• 别名: 2-(3-chloro-2-(hydroxymethyl)phenyl)-8-fluorophthalazin-1(2H)-one

理论计算性质

• Acid pKa: 14.397473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8509202
• LogD (pH = 7.4): 2.8509202
• Log P: 2.8509202
• 摩尔折射率: 78.6889 cm^3
• 极化性: 28.824003 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%