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

• ChemBase ID: 57229
• Molecular Formular: C10H11BN2O2
• Molecular Mass: 202.01754
• Monoisotopic Mass: 202.091358
• SMILES: n1(nccc1)c1cc(ccc1B(O)O)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)B(O)O
• InChI: InChI=1S/C10H11BN2O2/c1-8-3-4-9(11(14)15)10(7-8)13-6-2-5-12-13/h2-7,14-15H,1H3
• InChIKey: BFWQHIWBRDBMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1287753-43-8
• MDL Number: MFCD08059987
• PubChem SID: 162061992
• PubChem CID: 25248076

CALCULATED PROPERTIES

• Acid pKa: 8.705695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0622735
• LogD (pH = 7.4): 2.041742
• Log P: 2.0626
• Molar Refractivity: 54.0064 cm^3
• Polarizability: 22.379227 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false