2-(4-hydroxyphenyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 810817
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: s1c(nc(c1)C=O)c1ccc(cc1)O
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C10H7NO2S/c12-5-8-6-14-10(11-8)7-1-3-9(13)4-2-7/h1-6,13H
• InChIKey: HAXXZLBEEWCVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(4-HYDROXY-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885278-87-5

CALCULATED PROPERTIES

• Acid pKa: 9.244389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.740204
• LogD (pH = 7.4): 2.7341592
• Log P: 2.740289
• Molar Refractivity: 64.5477 cm^3
• Polarizability: 20.897793 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%