1-methyl-1H-imidazole-4-sulfonamide

• ChemBase ID: 91947
• Molecular Formular: C4H7N3O2S
• Molecular Mass: 161.18228
• Monoisotopic Mass: 161.02589748
• SMILES: n1cn(C)cc1S(=O)(=O)N
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N
• InChI: InChI=1S/C4H7N3O2S/c1-7-2-4(6-3-7)10(5,8)9/h2-3H,1H3,(H2,5,8,9)
• InChIKey: QBJSSOBNVYDCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4-sulfonamide
• IUPAC Traditional name: 1-methylimidazole-4-sulfonamide
• Synonyms: 1-Methyl-1H-imidazole-4-sulphonamide 97%; 1-methyl-1H-imidazole-4-sulfonamide

Database IDs

• CAS Number: 111124-90-4
• MDL Number: MFCD02091382
• PubChem SID: 162078645
• PubChem CID: 2736885

CALCULATED PROPERTIES

• Acid pKa: 8.732915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72221285
• LogD (pH = 7.4): -0.7386583
• Log P: -0.72105986
• Molar Refractivity: 36.3809 cm^3
• Polarizability: 14.331872 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-224°C; 223 - 224°C
• Hydrophobicity(logP): -0.834

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%