(1,3-dimethyl-1H-pyrazol-4-yl)boronic acid

• ChemBase ID: 801880
• Molecular Formular: C5H9BN2O2
• Molecular Mass: 139.94816
• Monoisotopic Mass: 140.07570794
• SMILES: B(O)(O)c1c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)B(O)O
• InChI: InChI=1S/C5H9BN2O2/c1-4-5(6(9)10)3-8(2)7-4/h3,9-10H,1-2H3
• InChIKey: SWUMSPVHWLBEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1,3-dimethylpyrazol-4-ylboronic acid
• Synonyms: 1,3-DIMETHYL-1H-PYRAZOL-4-YLBORONIC ACID

Database IDs

• CAS Number: 1146616-03-6

CALCULATED PROPERTIES

• Acid pKa: 8.163607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0830624
• LogD (pH = 7.4): 0.015562474
• Log P: 0.0843
• Molar Refractivity: 44.0984 cm^3
• Polarizability: 13.902995 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%