2-{2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid

• ChemBase编号: 13512
• 分子式: C10H8N4O2S
• 平均质量: 248.26112
• 单一同位素质量: 248.03679652
• SMILES: n12c(nnc1SCC(=O)O)[nH]c1c2cccc1
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1[nH]2
• InChI: InChI=1S/C10H8N4O2S/c15-8(16)5-17-10-13-12-9-11-6-3-1-2-4-7(6)14(9)10/h1-4H,5H2,(H,11,12)(H,15,16)
• InChIKey: DPEHVUSOWTYNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; 2-{2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• IUPAC传统名: {2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; {2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• 别名: (9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-ylthio)acetic acid; (9H-Benzo[4,5]imidazo[2,1-c][1,2,4]triazol-3-yl-sulfanyl)-acetic acid

登记号

• MDL号: MFCD03722493
• PubChem SID: 160976819
• PubChem CID: 709623

理论计算性质

• Acid pKa: 3.774224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88025075
• LogD (pH = 7.4): -2.501612
• Log P: 0.8513
• 摩尔折射率: 76.1446 cm^3
• 极化性: 24.901531 Å^3
• 极化表面积: 83.28 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

• 疏水性(logP): 0.868

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%