6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid

• ChemBase编号: 71322
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21)
• InChIKey: ZILJZINSEYHWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid; 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid
• IUPAC传统名: 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid; 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid
• 别名: 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca- 1(13),5,7,9,11-pentaen-3-yl}hexanoic acid; 6-{2,4-Dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid

登记号

• CAS号: 202805-07-0
• MDL号: MFCD00181326
• PubChem SID: 162036912
• PubChem CID: 2787079

理论计算性质

• Acid pKa: 3.8764904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1710075
• LogD (pH = 7.4): -0.426208
• Log P: 2.7993705
• 摩尔折射率: 85.4027 cm^3
• 极化性: 33.19538 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 131 - 132 °C; 131-132°C

安全信息

• 保存注意事项: IRRITANT

产品相关信息

• 纯度: >95%