methyl 5-formyl-7-thia-2-azatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate

• ChemBase编号: 311510
• 分子式: C13H9NO3S
• 平均质量: 259.28046
• 单一同位素质量: 259.03031415
• SMILES: c12n(c(cc1C=O)C(=O)OC)c1c(s2)cccc1
• Canonical SMILES: COC(=O)c1cc(c2n1c1ccccc1s2)C=O
• InChI: InChI=1S/C13H9NO3S/c1-17-13(16)10-6-8(7-15)12-14(10)9-4-2-3-5-11(9)18-12/h2-7H,1H3
• InChIKey: QFKKKSBJQJKZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-formyl-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate
• IUPAC传统名: methyl 5-formyl-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate
• 别名: methyl 3-formylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate

登记号

• CAS号: 136427-69-5
• MDL号: MFCD02638056

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5064697
• LogD (pH = 7.4): 2.5064697
• Log P: 2.5064697
• 摩尔折射率: 68.7696 cm^3
• 极化性: 26.69604 Å^3
• 极化表面积: 47.78 Å^2