2-(1-methyl-1H-imidazole-4-sulfonamido)acetic acid

• ChemBase ID: 236892
• Molecular Formular: C6H9N3O4S
• Molecular Mass: 219.21836
• Monoisotopic Mass: 219.03137678
• SMILES: c1(S(=O)(=O)NCC(=O)O)ncn(c1)C
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C6H9N3O4S/c1-9-3-5(7-4-9)14(12,13)8-2-6(10)11/h3-4,8H,2H2,1H3,(H,10,11)
• InChIKey: VQYWQXMKYDGBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazole-4-sulfonamido)acetic acid
• IUPAC Traditional name: 1-methylimidazole-4-sulfonamidoacetic acid
• Synonyms: 2-(1-methyl-1H-imidazole-4-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD16744079
• PubChem SID: 164292802
• PubChem CID: 62374102

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.4544923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6942155
• LogD (pH = 7.4): -4.532903
• Log P: -1.6317865
• Molar Refractivity: 47.3622 cm^3
• Polarizability: 18.665478 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.249

Product Information

• Purity: 95%