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

• ChemBase ID: 810819
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: C(O)c1nc(sc1)c1cc(cc(c1)C)C
• Canonical SMILES: OCc1csc(n1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C12H13NOS/c1-8-3-9(2)5-10(4-8)12-13-11(6-14)7-15-12/h3-5,7,14H,6H2,1-2H3
• InChIKey: LFNVTPLJRBEDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethylphenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(3,5-dimethylphenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(3,5-DIMETHYL-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 885278-84-2

CALCULATED PROPERTIES

• Acid pKa: 13.912844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9977126
• LogD (pH = 7.4): 2.997773
• Log P: 2.9977736
• Molar Refractivity: 72.7441 cm^3
• Polarizability: 24.361715 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%