4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenol

• ChemBase ID: 810838
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(ccc(cc1)c1scc(n1)CO)O
• Canonical SMILES: OCc1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C10H9NO2S/c12-5-8-6-14-10(11-8)7-1-3-9(13)4-2-7/h1-4,6,12-13H,5H2
• InChIKey: VZCPHRCBMAEIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenol
• IUPAC Traditional name: 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenol
• Synonyms: 4-(4-HYDROXYMETHYL-THIAZOL-2-YL)-PHENOL

Database IDs

• CAS Number: 885279-83-4

CALCULATED PROPERTIES

• Acid pKa: 9.255558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6672207
• LogD (pH = 7.4): 1.6613895
• Log P: 1.6673657
• Molar Refractivity: 64.6426 cm^3
• Polarizability: 21.442234 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%