2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid

• ChemBase编号: 28110
• 分子式: C10H7N3O2S2
• 平均质量: 265.31148
• 单一同位素质量: 264.99796848
• SMILES: n12c(nnc1SCC(=O)O)sc1c2cccc1
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C10H7N3O2S2/c14-8(15)5-16-9-11-12-10-13(9)6-3-1-2-4-7(6)17-10/h1-4H,5H2,(H,14,15)
• InChIKey: TWHOAMHKGIWPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• IUPAC传统名: {7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; {7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• 别名: ([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio) acetic acid; (Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetic acid

登记号

• CAS号: 114722-63-3
• MDL号: MFCD01184161
• PubChem SID: 160991417
• PubChem CID: 2063836

理论计算性质

• Acid pKa: 4.0908217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054012865
• LogD (pH = 7.4): -1.6781532
• Log P: 1.4775
• 摩尔折射率: 78.3048 cm^3
• 极化性: 25.922346 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.509

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%