(trimethyl-1H-pyrazol-4-yl)boronic acid

• ChemBase ID: 802735
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: B(O)(O)c1c(nn(c1C)C)C
• Canonical SMILES: OB(c1c(C)nn(c1C)C)O
• InChI: InChI=1S/C6H11BN2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h10-11H,1-3H3
• InChIKey: AWOUMBMZDWJMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trimethyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: trimethylpyrazol-4-ylboronic acid
• Synonyms: 1,3,5-TRIMETHYL-1H-PYRAZOL-4-YLBORONIC ACID

Database IDs

• CAS Number: 847818-62-6

CALCULATED PROPERTIES

• Acid pKa: 8.244288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09706564
• LogD (pH = 7.4): 0.040966574
• Log P: 0.0988
• Molar Refractivity: 49.2481 cm^3
• Polarizability: 15.6582775 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%