(4-{2-[3-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl}phenyl)boronic acid

• ChemBase ID: 300031
• Molecular Formular: C16H14BNO3S
• Molecular Mass: 311.16326
• Monoisotopic Mass: 311.07874471
• SMILES: B(c1ccc(cc1)c1csc(n1)c1cccc(c1)CO)(O)O
• Canonical SMILES: OCc1cccc(c1)c1scc(n1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C16H14BNO3S/c19-9-11-2-1-3-13(8-11)16-18-15(10-22-16)12-4-6-14(7-5-12)17(20)21/h1-8,10,19-21H,9H2
• InChIKey: KFJAJSTWFJKNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2-[3-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl}phenyl)boronic acid
• IUPAC Traditional name: 4-{2-[3-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl}phenylboronic acid
• Synonyms: 4-[2-(3-Methoxyphenyl)-4-thiazolyl]benzeneboronic acid

Database IDs

• MDL Number: MFCD22682961

CALCULATED PROPERTIES

• Acid pKa: 8.654342
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4336467
• LogD (pH = 7.4): 3.4105937
• Log P: 3.434
• Molar Refractivity: 92.4936 cm^3
• Polarizability: 35.00185 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%