{4-[2-(5-phenylpyridin-2-yl)-1,3-thiazol-4-yl]phenyl}boronic acid

• ChemBase ID: 299939
• Molecular Formular: C20H15BN2O2S
• Molecular Mass: 358.2213
• Monoisotopic Mass: 358.09472913
• SMILES: c1(ccccc1)c1ccc(nc1)c1scc(n1)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1csc(n1)c1ccc(cn1)c1ccccc1)O
• InChI: InChI=1S/C20H15BN2O2S/c24-21(25)17-9-6-15(7-10-17)19-13-26-20(23-19)18-11-8-16(12-22-18)14-4-2-1-3-5-14/h1-13,24-25H
• InChIKey: BSXIBVIMFORFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(5-phenylpyridin-2-yl)-1,3-thiazol-4-yl]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(5-phenylpyridin-2-yl)-1,3-thiazol-4-yl]phenylboronic acid
• Synonyms: 4-[2-(5-Phenyl-2-pyridyl)-4-thiazolyl]benzeneboronic acid

Database IDs

• MDL Number: MFCD22682937
• PubChem SID: 180685470
• PubChem CID: 73996298

CALCULATED PROPERTIES

• Acid pKa: 8.653095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.040595
• LogD (pH = 7.4): 5.017429
• Log P: 5.0409
• Molar Refractivity: 108.285 cm^3
• Polarizability: 42.706024 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

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%