2-(dimethyl-1,2-oxazole-4-sulfonamido)propanoic acid

• ChemBase ID: 250249
• Molecular Formular: C8H12N2O5S
• Molecular Mass: 248.25628
• Monoisotopic Mass: 248.04669249
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C8H12N2O5S/c1-4-7(6(3)15-9-4)16(13,14)10-5(2)8(11)12/h5,10H,1-3H3,(H,11,12)
• InChIKey: WUEJTOKQYQKNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazole-4-sulfonamido)propanoic acid
• Synonyms: 2-{[(3,5-dimethylisoxazol-4-yl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06735843
• PubChem SID: 164306159
• PubChem CID: 4750204

CALCULATED PROPERTIES

• Acid pKa: 3.088362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8377032
• LogD (pH = 7.4): -3.9583938
• Log P: -0.4548229
• Molar Refractivity: 54.8743 cm^3
• Polarizability: 21.455507 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%