1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-ol

• ChemBase ID: 277476
• Molecular Formular: C12H12FNOS
• Molecular Mass: 237.2931832
• Monoisotopic Mass: 237.06236323
• SMILES: s1c(c(nc1c1ccc(cc1)F)C)C(O)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(c(s1)C(O)C)C
• InChI: InChI=1S/C12H12FNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6,8,15H,1-2H3
• InChIKey: SDGQYIZTHINMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-ol
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
• Synonyms: 1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD16112738
• PubChem SID: 164333386
• PubChem CID: 53621248

CALCULATED PROPERTIES

• Acid pKa: 14.092858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7124102
• LogD (pH = 7.4): 2.7125437
• Log P: 2.7125456
• Molar Refractivity: 72.1947 cm^3
• Polarizability: 24.10471 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%