3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 44289
• 分子式: C14H11NO3
• 平均质量: 241.24204
• 单一同位素质量: 241.07389322
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCO
• Canonical SMILES: OCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C14H11NO3/c16-8-7-15-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(15)18/h1-6,16H,7-8H2
• InChIKey: XKPZHSCHHBRGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• 别名: 2-(2-Hydroxyethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione; 2,3-Dihydro-1,3-dioxo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline

登记号

• CAS号: 5450-40-8
• MDL号: MFCD00033720
• PubChem SID: 162049052
• PubChem CID: 223681

理论计算性质

• Acid pKa: 15.553451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2164738
• LogD (pH = 7.4): 1.2164738
• Log P: 1.2164738
• 摩尔折射率: 66.954 cm^3
• 极化性: 25.934057 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; >97%