3-(1,2-dimethyl-1H-imidazole-4-sulfonamido)propanoic acid

• ChemBase ID: 265220
• Molecular Formular: C8H13N3O4S
• Molecular Mass: 247.27152
• Monoisotopic Mass: 247.06267691
• SMILES: c1(S(=O)(=O)NCCC(=O)O)nc(n(c1)C)C
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C8H13N3O4S/c1-6-10-7(5-11(6)2)16(14,15)9-4-3-8(12)13/h5,9H,3-4H2,1-2H3,(H,12,13)
• InChIKey: OQKWFFHPGWAWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dimethyl-1H-imidazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(1,2-dimethylimidazole-4-sulfonamido)propanoic acid
• Synonyms: 3-(1,2-dimethyl-1H-imidazole-4-sulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD16547514
• PubChem SID: 164321130
• PubChem CID: 47002352

CALCULATED PROPERTIES

• Acid pKa: 2.9103525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6823092
• LogD (pH = 7.4): -4.052943
• Log P: -1.3776433
• Molar Refractivity: 56.5023 cm^3
• Polarizability: 22.208334 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%