2-({4-methyl-5,12-dithia-3-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-8-yl}oxy)acetic acid

• ChemBase编号: 257822
• 分子式: C12H9NO3S2
• 平均质量: 279.33476
• 单一同位素质量: 279.00238515
• SMILES: c12nc(sc1cc(c1c2scc1)OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1cc2sc(nc2c2c1ccs2)C
• InChI: InChI=1S/C12H9NO3S2/c1-6-13-11-9(18-6)4-8(16-5-10(14)15)7-2-3-17-12(7)11/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: KDWIITILHAOQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaen-8-yl}oxy)acetic acid
• IUPAC传统名: ({4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaen-8-yl}oxy)acetic acid
• 别名: [(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy]acetic acid

登记号

• MDL号: MFCD09045809
• PubChem SID: 164313732
• PubChem CID: 16773457

理论计算性质

• Acid pKa: 4.216507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1193205
• LogD (pH = 7.4): -0.5965177
• Log P: 2.4328732
• 摩尔折射率: 67.4573 cm^3
• 极化性: 28.436592 Å^3
• 极化表面积: 59.42 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: 282 - 284°C
• 疏水性(logP): 3.199

产品相关信息

• 纯度: 95%