2-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

• ChemBase编号: 60713
• 分子式: C11H8N4O3
• 平均质量: 244.20622
• 单一同位素质量: 244.05964014
• SMILES: c12c(n3c(nc2)ccn3)ccn(c1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c(c1=O)cnc1n2ncc1
• InChI: InChI=1S/C11H8N4O3/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9/h1-5H,6H2,(H,16,17)
• InChIKey: IVTAWJNNDROLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; 2-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• IUPAC传统名: {10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; {10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• 别名: 2-(6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)acetic acid; (6-Oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)acetic acid

登记号

• MDL号: MFCD13176426
• PubChem SID: 162026454
• PubChem CID: 3073309

理论计算性质

• Acid pKa: 2.9461977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8860393
• LogD (pH = 7.4): -3.855059
• Log P: -0.37438297
• 摩尔折射率: 72.0102 cm^3
• 极化性: 22.34261 Å^3
• 极化表面积: 87.8 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: IRRITANT
• TSCA收录: false