2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-ol

• ChemBase ID: 157024
• Molecular Formular: C10H7N3OS
• Molecular Mass: 217.24708
• Monoisotopic Mass: 217.03098286
• SMILES: c1cc2c(cc1O)nc([nH]2)c1cscn1
• Canonical SMILES: Oc1ccc2c(c1)nc([nH]2)c1cscn1
• 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)
• InChIKey: VNENJHUOPQAPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-ol; 2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-6-ol
• IUPAC Traditional name: 2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-5-ol; 2-(1,3-thiazol-4-yl)-3H-1,3-benzodiazol-5-ol
• Synonyms: 2-(4-Thiazolyl)-5-benzimidazolol; 5-Hydroxy-2-(4-thiazolyl)benzimidazole; 5-Hydroxythiabendazole; 2-(4-Thiazolyl)-1H-benzimidazol-6-ol; 5-Hydroxythiabendazole; 5-Hydroxy Thiabendazole; 5-羟基噻苯咪唑

Database IDs

• CAS Number: 948-71-0
• MDL Number: MFCD00152219
• PubChem SID: 162251161
• PubChem CID: 108227

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: 268-270°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H7N3OS

DETAILS

Sigma Aldrich - 33818

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - 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)