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

• ChemBase ID: 810829
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: C(O)c1nc(sc1)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)c1scc(n1)CO
• InChI: InChI=1S/C12H13NOS/c1-2-9-4-3-5-10(6-9)12-13-11(7-14)8-15-12/h3-6,8,14H,2,7H2,1H3
• InChIKey: DAIWNXQDLCWDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885280-47-7

CALCULATED PROPERTIES

• Acid pKa: 13.9128475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.92886
• LogD (pH = 7.4): 2.92892
• Log P: 2.928921
• Molar Refractivity: 72.3039 cm^3
• Polarizability: 24.439192 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%