(2H3)methyl N-[5-(methylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 173193
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1c(cc2c(c1)[nH]c(n2)NC(=O)OC)SC
• Canonical SMILES: COC(=O)Nc1nc2c([nH]1)ccc(c2)SC
• InChI: InChI=1S/C10H11N3O2S/c1-15-10(14)13-9-11-7-4-3-6(16-2)5-8(7)12-9/h3-5H,1-2H3,(H2,11,12,13,14)
• InChIKey: KOELMGUJAFAZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl N-[5-(methylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: (^2H₃)methyl N-[5-(methylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: [5-(Methylthio)-1H-benzimidazol-2-yl]carbamic Acid (Methyl-d3) Ester; (Methyl-d3) [5-(Methylthio)-1H-benzimidazol-2-yl]carbamate; 5-(S-Methyl) Albendazole-d3

Database IDs

• PubChem SID: 164229103
• PubChem CID: 71750153

CALCULATED PROPERTIES

• Acid pKa: 9.690296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4075127
• LogD (pH = 7.4): 2.4267414
• Log P: 2.4289727
• Molar Refractivity: 63.6873 cm^3
• Polarizability: 25.105808 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M271952

Labelled 5-(S-Methyl) Albendazole (M271950). 5-(S-Methyl) Albendazole is a metabolite of Albendazole (A511610).

REFERENCES

• Gyurik, R.J., et al.: Drug Metab. Dispos., 9, 503 (1981)