4-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid

• ChemBase编号: 71321
• 分子式: C16H13NO4
• 平均质量: 283.27872
• 单一同位素质量: 283.0844579
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)
• InChIKey: ZHXRDXTYPCPBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid
• IUPAC传统名: 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid
• 别名: 4-{2,4-Dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca- 1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-butyric acid

登记号

• CAS号: 88909-96-0
• MDL号: MFCD00181400
• PubChem SID: 162036911
• PubChem CID: 145949

理论计算性质

• Acid pKa: 3.9418805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34487787
• LogD (pH = 7.4): -1.2812182
• Log P: 1.9102331
• 摩尔折射率: 76.2007 cm^3
• 极化性: 29.517897 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 181 - 183 °C; 181-183°C; 86 - 88°C
• 疏水性(logP): 2.647

安全信息

• 保存注意事项: IRRITANT

产品相关信息

• 纯度: >95%; 95%