2-methyl-1H-imidazole-5-sulfonic acid

• ChemBase ID: 173827
• Molecular Formular: C4H6N2O3S
• Molecular Mass: 162.16704
• Monoisotopic Mass: 162.00991306
• SMILES: c1nc([nH]c1S(=O)(=O)O)C
• Canonical SMILES: Cc1ncc([nH]1)S(=O)(=O)O
• InChI: InChI=1S/C4H6N2O3S/c1-3-5-2-4(6-3)10(7,8)9/h2H,1H3,(H,5,6)(H,7,8,9)
• InChIKey: KBABESTUFQOTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-imidazole-5-sulfonic acid; 2-methyl-1H-imidazole-4-sulfonic acid
• IUPAC Traditional name: 2-methyl-3H-imidazole-4-sulfonic acid; 2-methyl-1H-imidazole-4-sulfonic acid
• Synonyms: 2-Methyl-4-imidazolesulfonic Acid; 2-Methyl-1H-imidazole-5-sulfonic Acid; 2-methylimidazole-4-sulfonic acid

Database IDs

• CAS Number: 34916-84-2; 861346-39-6
• PubChem SID: 164229737
• PubChem CID: 22139905

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -4.5809627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7137034
• LogD (pH = 7.4): -2.625129
• Log P: -3.0023606
• Molar Refractivity: 34.3895 cm^3
• Polarizability: 13.70495 Å^3
• Polar Surface Area: 83.05 Å^2

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M313020

A sulfonated derivative of imidazole; a potential basis for tyrosine-kinase inhibitors and antibiotics that may be helpful in treatment of patient with cancer.

REFERENCES

• Baroniya, S. et al.: Pharm. Sin., 1, 172 (2010)
• Sadek, B.: Pharm. Chem., 3, 410 (2010)