5-(propylsulfanyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 159800
• Molecular Formular: C10H13N3S
• Molecular Mass: 207.29532
• Monoisotopic Mass: 207.08301843
• SMILES: c1(ccc2c(c1)nc([nH]2)N)SCCC
• Canonical SMILES: CCCSc1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)
• InChIKey: RKMOQLOKJZARIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propylsulfanyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-(propylsulfanyl)-1H-1,3-benzodiazol-2-amine
• Synonyms: 5-(Propylthio)-1H-benzimidazol-2-amine; Albendazole Amine; 5-(Propylsulphanyl)-1H-benzimidazol-2-amine; Desmethoxycarbonyl Albendazole, Impurity A (EP); Amino Albendazole

Database IDs

• CAS Number: 80983-36-4
• PubChem SID: 162253935
• PubChem CID: 134030

CALCULATED PROPERTIES

• Acid pKa: 12.545241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1192088
• LogD (pH = 7.4): 1.8538792
• Log P: 2.5185976
• Molar Refractivity: 61.2229 cm^3
• Polarizability: 24.370255 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A580945

A metabolite of Albendazole (A511610), an anthelmintic.

REFERENCES

• Holland, H.L. et al.: Chimica Oggi, 15, 70 (1997)
• Zhao, Y. et al.: Org. Biomolec. Chem., 8, 3328 (1997)
• Lacey, E. et al.: Vet. Parasitol., 23, 105 (1997)