4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-thiol

• ChemBase编号: 12750
• 分子式: C11H8N2OS
• 平均质量: 216.25902
• 单一同位素质量: 216.03573389
• SMILES: c12c3c(oc1c(nc(n2)C)S)cccc3
• Canonical SMILES: Cc1nc(S)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C11H8N2OS/c1-6-12-9-7-4-2-3-5-8(7)14-10(9)11(15)13-6/h2-5H,1H3,(H,12,13,15)
• InChIKey: BQWVAPAZHNKWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-thiol
• IUPAC传统名: 4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-thiol
• 别名: 2-Methyl-benzo[4,5]furo[3,2-d]pyrimidine-4-thiol

登记号

• MDL号: MFCD02048792
• PubChem SID: 160976057
• PubChem CID: 3131854

理论计算性质

• Acid pKa: 7.6620474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0137107
• LogD (pH = 7.4): 2.8354886
• Log P: 3.016585
• 摩尔折射率: 60.4668 cm^3
• 极化性: 25.326546 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 0
• 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