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

• ChemBase ID: 300050
• Molecular Formular: C20H15BN2O2S
• Molecular Mass: 358.2213
• Monoisotopic Mass: 358.09472913
• SMILES: n1cc(ccc1)c1scc(n1)c1ccc(cc1)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1ccc(cc1)c1csc(n1)c1cccnc1)O
• InChI: InChI=1S/C20H15BN2O2S/c24-21(25)18-9-7-15(8-10-18)14-3-5-16(6-4-14)19-13-26-20(23-19)17-2-1-11-22-12-17/h1-13,24-25H
• InChIKey: DPNCWVXNIXFYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{4-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]phenyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{4-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]phenyl}phenylboronic acid
• Synonyms: 4'-[2-(3-Pyridyl)-4-thiazolyl]biphenyl-4-boronic acid

Database IDs

• MDL Number: MFCD22682966

CALCULATED PROPERTIES

• Acid pKa: 8.753492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6294584
• LogD (pH = 7.4): 4.6229157
• Log P: 4.6418
• Molar Refractivity: 108.657 cm^3
• Polarizability: 42.6901 Å^3
• Polar Surface Area: 66.24 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%