3-(hydroxymethyl)-5-methyl-N-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 41004
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: c1(C(=O)Nc2nccs2)c(noc1C)CO
• Canonical SMILES: OCc1noc(c1C(=O)Nc1nccs1)C
• InChI: InChI=1S/C9H9N3O3S/c1-5-7(6(4-13)12-15-5)8(14)11-9-10-2-3-16-9/h2-3,13H,4H2,1H3,(H,10,11,14)
• InChIKey: DZQPIRPUROKLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-5-methyl-N-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-(hydroxymethyl)-5-methyl-N-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
• Synonyms: 3-(Hydroxymethyl)-5-methyl-N-(1,3-thiazol-2-yl)-4-isoxazolecarboxamide

Database IDs

• MDL Number: MFCD00664755
• PubChem SID: 162045767
• PubChem CID: 2763750

CALCULATED PROPERTIES

• Acid pKa: 7.9516296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28494504
• LogD (pH = 7.4): 0.18496013
• Log P: 0.28640226
• Molar Refractivity: 59.1586 cm^3
• Polarizability: 21.145124 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%