2-(1,2-dimethyl-1H-imidazole-4-sulfonamido)acetic acid

• ChemBase ID: 265219
• Molecular Formular: C7H11N3O4S
• Molecular Mass: 233.24494
• Monoisotopic Mass: 233.04702685
• SMILES: c1(S(=O)(=O)NCC(=O)O)nc(n(c1)C)C
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C7H11N3O4S/c1-5-9-6(4-10(5)2)15(13,14)8-3-7(11)12/h4,8H,3H2,1-2H3,(H,11,12)
• InChIKey: JREPJLHMPBZKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-dimethyl-1H-imidazole-4-sulfonamido)acetic acid
• IUPAC Traditional name: 1,2-dimethylimidazole-4-sulfonamidoacetic acid
• Synonyms: 2-(1,2-dimethyl-1H-imidazole-4-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD16039994
• PubChem SID: 164321129
• PubChem CID: 47002351

CALCULATED PROPERTIES

• Acid pKa: 2.7847617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4228156
• LogD (pH = 7.4): -4.391527
• Log P: -1.7303082
• Molar Refractivity: 51.8029 cm^3
• Polarizability: 20.39973 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.02

Product Information

• Purity: 95%