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

• ChemBase ID: 802847
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: B(O)(O)c1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1B(O)O
• InChI: InChI=1S/C6H11BN2O2/c1-2-5-9-6(7(10)11)3-4-8-9/h3-4,10-11H,2,5H2,1H3
• InChIKey: RUICPOQKVAJIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-propyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 2-propylpyrazol-3-ylboronic acid
• Synonyms: 1-PROPYL-1H-PYRAZOL-5-YLBORONIC ACID

Database IDs

• CAS Number: 847818-65-9

CALCULATED PROPERTIES

• Acid pKa: 8.689797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6672085
• LogD (pH = 7.4): 0.6458854
• Log P: 0.6675
• Molar Refractivity: 48.0328 cm^3
• Polarizability: 15.811873 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%