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

• ChemBase ID: 810835
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: C(O)c1nc(sc1)c1cc(c(cc1)C)C
• Canonical SMILES: OCc1csc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H13NOS/c1-8-3-4-10(5-9(8)2)12-13-11(6-14)7-15-12/h3-5,7,14H,6H2,1-2H3
• InChIKey: JNFXAHGZXZFYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885280-35-3

CALCULATED PROPERTIES

• Acid pKa: 13.914765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9977078
• LogD (pH = 7.4): 2.9977727
• Log P: 2.9977736
• Molar Refractivity: 72.7441 cm^3
• Polarizability: 24.36044 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%