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

• ChemBase ID: 40188
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: n1c(scc1CO)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)CO
• InChI: InChI=1S/C11H11NO2S/c1-14-10-4-2-8(3-5-10)11-12-9(6-13)7-15-11/h2-5,7,13H,6H2,1H3
• InChIKey: VFSRWAISOVFLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methanol; [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanol; 4-(Hydroxymethyl)-2-(4-methoxyphenyl)-1,3-thiazole; [2-(4-METHOXY-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 885279-75-4
• MDL Number: MFCD06738392
• PubChem SID: 162044951
• PubChem CID: 16494948

CALCULATED PROPERTIES

• Acid pKa: 13.915924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8131908
• LogD (pH = 7.4): 1.8132586
• Log P: 1.8132597
• Molar Refractivity: 69.1249 cm^3
• Polarizability: 23.351192 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C; 84 - 86 °C; 84-86°C
• Hydrophobicity(logP): 1.566

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%