5-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-2-hydroxybenzoic acid

• ChemBase编号: 123495
• 分子式: C15H13NO5
• 平均质量: 287.26742
• 单一同位素质量: 287.07937252
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: O=C1N(c2ccc(c(c2)C(=O)O)O)C(=O)C2C1CC=CC2
• InChI: InChI=1S/C15H13NO5/c17-12-6-5-8(7-11(12)15(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2,(H,20,21)
• InChIKey: RFBMUUOOBXISAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid
• 别名: 5-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-2(3H)-yl)-2-hydroxybenzoic acid

登记号

• PubChem SID: 162217848
• PubChem CID: 16794330

理论计算性质

• Acid pKa: 2.5872006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77769715
• LogD (pH = 7.4): -1.4657866
• Log P: 2.041643
• 摩尔折射率: 73.8582 cm^3
• 极化性: 27.64728 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true