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

• ChemBase ID: 275467
• Molecular Formular: C12H12FNOS
• Molecular Mass: 237.2931832
• Monoisotopic Mass: 237.06236323
• SMILES: c1(sc(c(n1)C)C(O)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nc(c(s1)C(O)C)C
• InChI: InChI=1S/C12H12FNOS/c1-7-11(8(2)15)16-12(14-7)9-5-3-4-6-10(9)13/h3-6,8,15H,1-2H3
• InChIKey: PLZJBIRRCPLZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16112735
• PubChem SID: 164331377
• PubChem CID: 54593693

CALCULATED PROPERTIES

• Acid pKa: 14.024519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7124918
• LogD (pH = 7.4): 2.712545
• Log P: 2.7125456
• Molar Refractivity: 72.1947 cm^3
• Polarizability: 24.11487 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%