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

• ChemBase ID: 299933
• Molecular Formular: C19H14BN3O2S
• Molecular Mass: 359.20936
• Monoisotopic Mass: 359.0899781
• SMILES: n1c(cncc1)c1scc(n1)c1ccc(cc1)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1ccc(cc1)c1csc(n1)c1cnccn1)O
• InChI: InChI=1S/C19H14BN3O2S/c24-20(25)16-7-5-14(6-8-16)13-1-3-15(4-2-13)18-12-26-19(23-18)17-11-21-9-10-22-17/h1-12,24-25H
• InChIKey: QIJNANKKYORYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682931
• PubChem SID: 180685464
• PubChem CID: 73996294

CALCULATED PROPERTIES

• Acid pKa: 8.753463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7287583
• LogD (pH = 7.4): 3.7102695
• Log P: 3.729
• Molar Refractivity: 106.1281 cm^3
• Polarizability: 41.770744 Å^3
• Polar Surface Area: 79.13 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%