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

• ChemBase ID: 40766
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(sc(c1O)C)c1cnccc1
• Canonical SMILES: Oc1nc(sc1C)c1cccnc1
• InChI: InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-3-2-4-10-5-7/h2-5,12H,1H3
• InChIKey: XJTFUXZJRDKVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131786-48-6
• MDL Number: MFCD00172527
• PubChem SID: 162045529
• PubChem CID: 2763637

CALCULATED PROPERTIES

• Acid pKa: 10.371317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3609982
• LogD (pH = 7.4): 2.3721313
• Log P: 2.3758895
• Molar Refractivity: 61.5618 cm^3
• Polarizability: 19.853456 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 205 °C; 202-205°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%