5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoic acid

• ChemBase编号: 238332
• 分子式: C17H13NO5
• 平均质量: 311.28882
• 单一同位素质量: 311.07937252
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(c(c(c1)C)O)C(=O)O
• Canonical SMILES: O=C1N(Cc2cc(C)c(c(c2)C(=O)O)O)C(=O)c2c1cccc2
• InChI: InChI=1S/C17H13NO5/c1-9-6-10(7-13(14(9)19)17(22)23)8-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,8H2,1H3,(H,22,23)
• InChIKey: VDIFITHYYFBFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoic acid
• IUPAC传统名: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoic acid
• 别名: 5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoic acid

登记号

• MDL号: MFCD06353535
• PubChem SID: 164294242
• PubChem CID: 2473177

理论计算性质

• Acid pKa: 2.7445748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47036016
• LogD (pH = 7.4): -0.33912826
• Log P: 3.1590111
• 摩尔折射率: 83.1024 cm^3
• 极化性: 30.328112 Å^3
• 极化表面积: 94.91 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

• 疏水性(logP): 3.776

产品相关信息

• 纯度: 95%