[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]boronic acid

• ChemBase ID: 57231
• Molecular Formular: C10H11BN2O3
• Molecular Mass: 218.01694
• Monoisotopic Mass: 218.08627262
• SMILES: n1(nccc1)c1cc(ccc1B(O)O)OC
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)B(O)O
• InChI: InChI=1S/C10H11BN2O3/c1-16-8-3-4-9(11(14)15)10(7-8)13-6-2-5-12-13/h2-7,14-15H,1H3
• InChIKey: HNIWENQDOKNTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-2-(1H-pyrazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-methoxy-2-(pyrazol-1-yl)phenylboronic acid
• Synonyms: [4-Methoxy-2-(1H-pyrazol-1-yl)phenyl]boronic acid

Database IDs

• CAS Number: 1287753-34-7
• MDL Number: MFCD08059988
• PubChem SID: 162061994
• PubChem CID: 45791109

CALCULATED PROPERTIES

• Acid pKa: 8.723251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3423842
• LogD (pH = 7.4): 1.3226497
• Log P: 1.3427
• Molar Refractivity: 55.4284 cm^3
• Polarizability: 23.133183 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false