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

• ChemBase ID: 77476
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1c(c2ccncc2)sc(c1C)CO
• Canonical SMILES: OCc1sc(nc1C)c1ccncc1
• InChI: InChI=1S/C10H10N2OS/c1-7-9(6-13)14-10(12-7)8-2-4-11-5-3-8/h2-5,13H,6H2,1H3
• InChIKey: WSBUFMYJALKFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanol
• IUPAC Traditional name: [4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanol
• Synonyms: 5-(Hydroxymethyl)-4-methyl-2-(pyridin-4-yl)-1,3-thiazole; (4-methyl-2-pyrid-4-yl-1,3-thiazol-5-yl)methanol

Database IDs

• CAS Number: 886851-57-6
• MDL Number: MFCD09817497
• PubChem SID: 162042348
• PubChem CID: 20110144

CALCULATED PROPERTIES

• Acid pKa: 14.188784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9324222
• LogD (pH = 7.4): 0.93555605
• Log P: 0.9355962
• Molar Refractivity: 65.4026 cm^3
• Polarizability: 21.701445 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%