5-(propane-1-sulfonyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 159716
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: c1(ccc2c(c1)nc([nH]2)N)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)
• InChIKey: WTPBIYSMFKUQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propane-1-sulfonyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-(propane-1-sulfonyl)-1H-1,3-benzodiazol-2-amine
• Synonyms: 2-Amino-5-n-propylsulfonylbenzimidazole; 6-(Propylsulfonyl)-1H-benzimidazol-2-amine; Albendazole-2-aminosulfone; SKF 81038, Albendazole Impurity D (EP); Amino Albendazole Sulfone; 2-amino-5-propylsulphonylbenzimidazole; 2-氨基-5-正丙基磺酰苯并咪唑

Database IDs

• CAS Number: 80983-34-2
• MDL Number: MFCD01075656
• PubChem SID: 162253851
• PubChem CID: 88125

CALCULATED PROPERTIES

• Acid pKa: 11.548674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.045960862
• LogD (pH = 7.4): 0.93060315
• Log P: 0.9866562
• Molar Refractivity: 62.3354 cm^3
• Polarizability: 25.444748 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 220-222°C; 224-226°C

Safety Information

• Storage Condition: -20°C Freezer
• TSCA Listed: 否

Product Information

• Purity: 97%; 98+%

DETAILS

Toronto Research Chemicals - A580950

A metabolite of Albendazole (A511610), an anthelmintic.

REFERENCES

• Shaikh, B., et al.: J. Vet. Pharmacol. Ther., 29, 525 (2006)
• Powers, J., et al.: Bioorg. Med. Chem. Lett., 16, 2842 (2006)
• Capece, B., et al.: Vet. J., 177, 297 (2006)