2-[(4,5-13C2)-1,3-thiazol-4-yl](1-15N)-1H-1,3-benzodiazol-6-ol

• ChemBase ID: 171360
• Molecular Formular: C10H7N3OS
• Molecular Mass: 220.22579857
• Monoisotopic Mass: 220.03472743
• SMILES: c1c(ccc2c1[15nH]c(n2)[13c]1[13cH]scn1)O
• Canonical SMILES: Oc1ccc2c(c1)[15nH]c(n2)[13c]1[13cH]scn1
• InChI: InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)/i4+1,9+1,13+1
• InChIKey: VNENJHUOPQAPAT-OHPQDIMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-^1^3C₂)-1,3-thiazol-4-yl](1-^1^5N)-1H-1,3-benzodiazol-6-ol
• IUPAC Traditional name: 2-[(4,5-^1^3C₂)-1,3-thiazol-4-yl](3-^1^5N)-3H-1,3-benzodiazol-5-ol
• Synonyms: 2-(4-Thiazolyl)-1H-benzimidazol-6-ol-13C2,15N; 5-Hydroxythiabendazole-13C2,15N; 5-Hydroxy Thiabendazole-13C2,15N

Database IDs

• PubChem SID: 164227270
• PubChem CID: 71749368

CALCULATED PROPERTIES

• Acid pKa: 9.286749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9948282
• LogD (pH = 7.4): 2.019456
• Log P: 2.025352
• Molar Refractivity: 66.8874 cm^3
• Polarizability: 23.29803 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: 251-253°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H961202

Labelled 5-Hydroxy Thiabendazole (H961200). 5-Hydroxy Thiabendazole is the major metabolite of Thiabendazole (T344150).

REFERENCES

• Fujitani, T., et al.: Food Chem. Toxicol., 29, 265 (1991)
• Mizutani, T., et al.: Chem. Res. Toxicol., 6, 174 (1991)
• Dalvie, D., et al.: J. Agric. Food Chem., 42, 2964 (1991)