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

• ChemBase ID: 300170
• Molecular Formular: C14H17BN2O2S
• Molecular Mass: 288.17298
• Monoisotopic Mass: 288.11037919
• SMILES: N1(CCCCC1)c1scc(n1)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1csc(n1)N1CCCCC1)O
• InChI: InChI=1S/C14H17BN2O2S/c18-15(19)12-6-4-11(5-7-12)13-10-20-14(16-13)17-8-2-1-3-9-17/h4-7,10,18-19H,1-3,8-9H2
• InChIKey: COIPGBLOSPNZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682994

CALCULATED PROPERTIES

• Acid pKa: 8.653575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.968913
• LogD (pH = 7.4): 3.945952
• Log P: 3.9694
• Molar Refractivity: 76.62 cm^3
• Polarizability: 31.865707 Å^3
• Polar Surface Area: 56.59 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%