{4-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}boronic acid

• ChemBase ID: 90608
• Molecular Formular: C11H13BN2O3
• Molecular Mass: 232.04352
• Monoisotopic Mass: 232.10192269
• SMILES: n1cccn1CCOc1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCn1cccn1)O
• InChI: InChI=1S/C11H13BN2O3/c15-12(16)10-2-4-11(5-3-10)17-9-8-14-7-1-6-13-14/h1-7,15-16H,8-9H2
• InChIKey: VRRYQSUOVORFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(pyrazol-1-yl)ethoxy]phenylboronic acid
• Synonyms: 4-[2-(1H-Pyrazol-1-yl)ethoxy]benzeneboronic acid 96%

Database IDs

• MDL Number: MFCD09258754
• PubChem SID: 162077398
• PubChem CID: 44119663

CALCULATED PROPERTIES

• Acid pKa: 8.877874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5294893
• LogD (pH = 7.4): 1.5156586
• Log P: 1.5298
• Molar Refractivity: 70.0591 cm^3
• Polarizability: 24.222462 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant