5-methyl-2-(pyridin-2-yl)-1,3-thiazol-4-ol

• ChemBase ID: 40767
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(sc(c1O)C)c1ncccc1
• Canonical SMILES: Oc1nc(sc1C)c1ccccn1
• InChI: InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-4-2-3-5-10-7/h2-5,12H,1H3
• InChIKey: KCYZXXZSLRXNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(pyridin-2-yl)-1,3-thiazol-4-ol
• IUPAC Traditional name: 5-methyl-2-(pyridin-2-yl)-1,3-thiazol-4-ol
• Synonyms: 5-Methyl-2-(2-pyridinyl)-1,3-thiazol-4-ol

Database IDs

• CAS Number: 131786-47-5
• MDL Number: MFCD00172537
• PubChem SID: 162045530
• PubChem CID: 2763638

CALCULATED PROPERTIES

• Acid pKa: 10.22225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7617269
• LogD (pH = 7.4): 2.7611024
• Log P: 2.7617397
• Molar Refractivity: 61.1898 cm^3
• Polarizability: 19.862696 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 238 °C; 235-238°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%