5-amino-3-methyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 237057
• Molecular Formular: C4H7N3O3S
• Molecular Mass: 177.18168
• Monoisotopic Mass: 177.0208121
• SMILES: S(=O)(=O)(c1c(onc1C)N)N
• Canonical SMILES: Cc1noc(c1S(=O)(=O)N)N
• InChI: InChI=1S/C4H7N3O3S/c1-2-3(11(6,8)9)4(5)10-7-2/h5H2,1H3,(H2,6,8,9)
• InChIKey: GQEVFINHSITALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: 5-amino-3-methyl-1,2-oxazole-4-sulfonamide
• Synonyms: 5-amino-3-methyl-1,2-oxazole-4-sulfonamide

Database IDs

• MDL Number: MFCD22369877
• PubChem SID: 164292967
• PubChem CID: 71755847

CALCULATED PROPERTIES

• Acid pKa: 8.436913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6649159
• LogD (pH = 7.4): -1.6980823
• Log P: -1.6644428
• Molar Refractivity: 38.2031 cm^3
• Polarizability: 14.757512 Å^3
• Polar Surface Area: 112.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.188

Product Information

• Purity: 95%