2-{7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid

• ChemBase编号: 231560
• 分子式: C16H12N2O2S2
• 平均质量: 328.40868
• 单一同位素质量: 328.03401963
• SMILES: c12c(sc3c2CCC3)ncnc1Sc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1Sc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20)
• InChIKey: QFTBUYQYYPLHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid
• IUPAC传统名: 2-{7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid
• 别名: 2-(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylsulfanyl)-benzoic acid

登记号

• MDL号: MFCD03973224
• PubChem SID: 164287470
• PubChem CID: 2415319

理论计算性质

• Acid pKa: 3.2571924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6504004
• LogD (pH = 7.4): 1.439246
• Log P: 4.8741374
• 摩尔折射率: 89.0881 cm^3
• 极化性: 33.674725 Å^3
• 极化表面积: 63.08 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

• 熔点: 217 - 219°C
• 疏水性(logP): 3.932

产品相关信息

• 纯度: 95%