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

• ChemBase ID: 77189
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: n1c(scc1c1cccc(c1)CO)C
• Canonical SMILES: OCc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C11H11NOS/c1-8-12-11(7-14-8)10-4-2-3-9(5-10)6-13/h2-5,7,13H,6H2,1H3
• InChIKey: KDZJEQBWBSZOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanol
• IUPAC Traditional name: [3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanol
• Synonyms: 3-(2-Methyl-1,3-thiazol-4-yl)benzyl alcohol; 4-[3-(Hydroxymethyl)phenyl]-2-methyl-1,3-thiazole; [3-(2-Methyl-1,3-thiazol-4-yl)phenyl]methanol 97%

Database IDs

• CAS Number: 850375-06-3
• MDL Number: MFCD02682066
• PubChem SID: 162042063
• PubChem CID: 7127783

CALCULATED PROPERTIES

• Acid pKa: 14.898514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0203595
• LogD (pH = 7.4): 2.0208232
• Log P: 2.0208292
• Molar Refractivity: 57.2872 cm^3
• Polarizability: 23.268375 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77.5-79.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold