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

• ChemBase ID: 40765
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(sc(c1O)C)c1ccncc1
• Canonical SMILES: Oc1nc(sc1C)c1ccncc1
• InChI: InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-2-4-10-5-3-7/h2-5,12H,1H3
• InChIKey: PALKTPOWWUCIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70547-50-1
• MDL Number: MFCD00172519
• PubChem SID: 162045528
• PubChem CID: 2763636

CALCULATED PROPERTIES

• Acid pKa: 10.401596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3717458
• LogD (pH = 7.4): 2.3746097
• Log P: 2.3758895
• Molar Refractivity: 61.5618 cm^3
• Polarizability: 19.85093 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 225 °C; 221-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%