1,3-thiazol-2-ol

• ChemBase ID: 70852
• Molecular Formular: C3H3NOS
• Molecular Mass: 101.12702
• Monoisotopic Mass: 100.99353472
• SMILES: s1c(ncc1)O
• Canonical SMILES: Oc1nccs1
• InChI: InChI=1S/C3H3NOS/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
• InChIKey: CZWWCTHQXBMHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-2-ol
• IUPAC Traditional name: 1,3-thiazol-2-ol
• Synonyms: 2-Hydroxythiazole

Database IDs

• CAS Number: 82358-07-4
• MDL Number: MFCD02094166
• PubChem SID: 162036560
• PubChem CID: 11228767

CALCULATED PROPERTIES

• Acid pKa: 8.7470455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.012428
• LogD (pH = 7.4): 0.9942263
• Log P: 1.0127233
• Molar Refractivity: 22.7206 cm^3
• Polarizability: 8.811531 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%