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

• ChemBase ID: 291167
• Molecular Formular: C5H9BN2O2
• Molecular Mass: 139.94816
• Monoisotopic Mass: 140.07570794
• SMILES: CCn1ncc(B(O)O)c1
• Canonical SMILES: CCn1ncc(c1)B(O)O
• InChI: InChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4,9-10H,2H2,1H3
• InChIKey: IIBSDEGSGLVNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1-ethylpyrazol-4-ylboronic acid
• Synonyms: (1-Ethyl-1H-pyrazol-4-yl)boronic acid; 1-ETHYL-1H-PYRAZOLE-4-BORONIC ACID

Database IDs

• CAS Number: 847818-56-8
• MDL Number: MFCD10703521
• PubChem SID: 180676698
• PubChem CID: 11446376

CALCULATED PROPERTIES

• Acid pKa: 8.199454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25530472
• LogD (pH = 7.4): 0.19253686
• Log P: 0.2562
• Molar Refractivity: 44.2555 cm^3
• Polarizability: 13.979427 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%