3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 80719
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: o1c(c(c(n1)C)C(=O)O)c1c(nns1)C
• Canonical SMILES: Cc1nnsc1c1onc(c1C(=O)O)C
• InChI: InChI=1S/C8H7N3O3S/c1-3-5(8(12)13)6(14-10-3)7-4(2)9-11-15-7/h1-2H3,(H,12,13)
• InChIKey: FEZZINWSOIDPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-Methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 263385-59-7
• MDL Number: MFCD00126302
• PubChem SID: 162067839
• PubChem CID: 2776526

CALCULATED PROPERTIES

• Acid pKa: 3.8760889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2180842
• LogD (pH = 7.4): -2.815056
• Log P: 0.41078466
• Molar Refractivity: 53.035 cm^3
• Polarizability: 20.238173 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-227°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%