2-hydroxy-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione

• ChemBase编号: 167661
• 分子式: C14H13NO3S
• 平均质量: 275.32292
• 单一同位素质量: 275.06161428
• SMILES: C1(c2c(N(S(=O)(=O)c3c1cccc3)C)cccc2)O
• Canonical SMILES: OC1c2ccccc2N(S(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C14H13NO3S/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)19(15,17)18/h2-9,14,16H,1H3
• InChIKey: UOFSLQBECAIORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• IUPAC传统名: 2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• 别名: 5,11-Dihydro-10,10-dioxo-5-hydroxy-11-methyldibenzo[c,f][1,2]thiazepine; 6,11-Dihydro-6-methyl-dibenzo[c,f][1,2]thiazepin-11-ol 5,5-Dioxide

登记号

• CAS号: 26638-56-2
• PubChem SID: 162261794
• PubChem CID: 213534

理论计算性质

• Acid pKa: 13.213723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7282318
• LogD (pH = 7.4): 1.7282311
• Log P: 1.7282318
• 摩尔折射率: 72.8276 cm^3
• 极化性: 28.75182 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D449260

Reagent used in the synthesis of Dibenzo[c,f][1,2]thiazepine derivatives

参考文献

• Gilleron, P., et al.: Bioorg. Med. Chem. Lett., 17, 5465 (2007)