1-methyl-2-[4-(methylsulfanyl)phenoxymethyl]-5-nitro-1H-imidazole

• ChemBase ID: 287250
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: O=[N+](c1cnc(COc2ccc(SC)cc2)n1C)[O-]
• Canonical SMILES: CSc1ccc(cc1)OCc1ncc(n1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3
• InChIKey: MIWWSGDADVMLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[4-(methylsulfanyl)phenoxymethyl]-5-nitro-1H-imidazole
• IUPAC Traditional name: fexinidazole
• Synonyms: 1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole

Database IDs

• CAS Number: 59729-37-2
• MDL Number: MFCD00866607
• PubChem SID: 180672781
• PubChem CID: 68792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.375899
• LogD (pH = 7.4): 2.3759124
• Log P: 2.3759124
• Molar Refractivity: 72.645 cm^3
• Polarizability: 27.811388 Å^3
• Polar Surface Area: 70.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%