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

• ChemBase ID: 300013
• Molecular Formular: C14H11BN2O2S
• Molecular Mass: 282.12534
• Monoisotopic Mass: 282.063429
• SMILES: B(c1ccc(cc1)c1csc(n1)c1ccncc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1csc(n1)c1ccncc1)O
• InChI: InChI=1S/C14H11BN2O2S/c18-15(19)12-3-1-10(2-4-12)13-9-20-14(17-13)11-5-7-16-8-6-11/h1-9,18-19H
• InChIKey: WPXUKBRXQWYSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682954

CALCULATED PROPERTIES

• Acid pKa: 8.65431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9539604
• LogD (pH = 7.4): 2.933953
• Log P: 2.9574
• Molar Refractivity: 83.5208 cm^3
• Polarizability: 31.652983 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• 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%