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

• ChemBase ID: 277475
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: s1c(c(nc1c1ccc(cc1)C)C)C(O)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(c(s1)C(O)C)C
• InChI: InChI=1S/C13H15NOS/c1-8-4-6-11(7-5-8)13-14-9(2)12(16-13)10(3)15/h4-7,10,15H,1-3H3
• InChIKey: DOIZVBVOICRWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16112726
• PubChem SID: 164333385
• PubChem CID: 53621258

CALCULATED PROPERTIES

• Acid pKa: 14.094099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0831275
• LogD (pH = 7.4): 3.0832632
• Log P: 3.083265
• Molar Refractivity: 77.0195 cm^3
• Polarizability: 26.199238 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%