(trimethyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 801862
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: B(O)(O)c1n(nc(c1C)C)C
• Canonical SMILES: OB(c1n(C)nc(c1C)C)O
• InChI: InChI=1S/C6H11BN2O2/c1-4-5(2)8-9(3)6(4)7(10)11/h10-11H,1-3H3
• InChIKey: CFKBCLBSHYRPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.959649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4939556
• LogD (pH = 7.4): 0.4824534
• Log P: 0.4942
• Molar Refractivity: 48.3929 cm^3
• Polarizability: 15.66012 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%