[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methanol

• ChemBase ID: 80633
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: n1c(C)scc1c1cc(no1)CO
• Canonical SMILES: OCc1noc(c1)c1csc(n1)C
• InChI: InChI=1S/C8H8N2O2S/c1-5-9-7(4-13-5)8-2-6(3-11)10-12-8/h2,4,11H,3H2,1H3
• InChIKey: ANQHCDZMYKOBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methanol
• Synonyms: [5-(2-Methyl-1,3-thiazol-4-yl)isoxazol-3-yl]methanol; 3-(Hydroxymethyl)-5-(2-methyl-1,3-thiazol-4-yl)isoxazole; [5-(2-methyl-1,3-thiazol-4-yl)-3-isoxazolyl]methanol

Database IDs

• CAS Number: 388088-79-7
• MDL Number: MFCD03086111
• PubChem SID: 162067753
• PubChem CID: 2776410

CALCULATED PROPERTIES

• Acid pKa: 13.664592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38676095
• LogD (pH = 7.4): 0.38684633
• Log P: 0.38684767
• Molar Refractivity: 48.0845 cm^3
• Polarizability: 19.311733 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%