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

• ChemBase ID: 292243
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: CCCn1cc(cn1)B(O)O
• Canonical SMILES: CCCn1ncc(c1)B(O)O
• InChI: InChI=1S/C6H11BN2O2/c1-2-3-9-5-6(4-8-9)7(10)11/h4-5,10-11H,2-3H2,1H3
• InChIKey: WRPVRKKWSXLHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-propyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1-propylpyrazol-4-ylboronic acid
• Synonyms: (1-Propyl-1H-pyrazol-4-yl)boronic acid

Database IDs

• CAS Number: 847818-57-9
• MDL Number: MFCD11504862
• PubChem SID: 180677774
• PubChem CID: 11298077

CALCULATED PROPERTIES

• Acid pKa: 8.199291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7239046
• LogD (pH = 7.4): 0.6611146
• Log P: 0.7248
• Molar Refractivity: 48.7795 cm^3
• Polarizability: 15.811272 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%