2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid

• ChemBase编号: 249506
• 分子式: C12H8N2O4
• 平均质量: 244.20292
• 单一同位素质量: 244.04840675
• SMILES: c12c(ncn(c1=O)CC(=O)O)c1c(o2)cccc1
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)oc1c2cccc1
• InChI: InChI=1S/C12H8N2O4/c15-9(16)5-14-6-13-10-7-3-1-2-4-8(7)18-11(10)12(14)17/h1-4,6H,5H2,(H,15,16)
• InChIKey: CCLZWLMZZHIGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid
• IUPAC传统名: {6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid
• 别名: (4-oxo[1]benzofuro[3,2-d]pyrimidin-3(4H)-yl)acetic acid

登记号

• MDL号: MFCD05910667
• PubChem SID: 164305416
• PubChem CID: 4962437

理论计算性质

• Log P: 0.5055257
• 摩尔折射率: 62.5993 cm^3
• 极化性: 23.622972 Å^3
• 极化表面积: 83.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.7631927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2324169
• LogD (pH = 7.4): -2.7734592

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 0.944

产品相关信息

• 纯度: 95%