6-methoxy-2-[(4-13C)-1,3-thiazol-4-yl](2-13C,1-15N)-1H-1,3-benzodiazole hydrochloride

• ChemBase编号: 171362
• 分子式: C11H10ClN3OS
• 平均质量: 270.71331857
• 单一同位素质量: 270.0270552
• SMILES: c1c(ccc2c1[15nH][13c](n2)[13c]1cscn1)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)[15nH][13c](n2)[13c]1cscn1.Cl
• InChI: InChI=1S/C11H9N3OS.ClH/c1-15-7-2-3-8-9(4-7)14-11(13-8)10-5-16-6-12-10;/h2-6H,1H3,(H,13,14);1H/i10+1,11+1,14+1
• InChIKey: RGJPOJVGBVRASI-FORMCRCZSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-[(4-^1^3C)-1,3-thiazol-4-yl](2-^1^3C,1-^1^5N)-1H-1,3-benzodiazole hydrochloride
• IUPAC传统名: 5-methoxy-2-[(4-^1^3C)-1,3-thiazol-4-yl](2-^1^3C,3-^1^5N)-3H-1,3-benzodiazole hydrochloride
• 别名: 5-Methoxy-2-(4-thiazolyl)-benzimidazole-13C2,15N Monohydrochloride; 5-Hydroxy Thiabendazole-13C2,15N Methyl Ether Hydrochloride

登记号

• PubChem SID: 164227272
• PubChem CID: 71749370

理论计算性质

• Acid pKa: 10.220438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1419363
• LogD (pH = 7.4): 2.1702878
• Log P: 2.171246
• 摩尔折射率: 71.3697 cm^3
• 极化性: 25.213243 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - H961207

Labelled 5-Hydroxy Thiabendazole (H961200) derivative. Used in the preparation of Thiabendazole (T344150) and its metabolites.

参考文献

• Tsuchiya, T. et al.; Chem. Pham. Bull. 35, 2985 (1987)