(5-methyl-1H-pyrazol-4-yl)boronic acid hydrochloride

• ChemBase ID: 294831
• Molecular Formular: C4H8BClN2O2
• Molecular Mass: 162.38252
• Monoisotopic Mass: 162.03673559
• SMILES: Cc1c(B(O)O)cn[nH]1.Cl
• Canonical SMILES: OB(c1cn[nH]c1C)O.Cl
• InChI: InChI=1S/C4H7BN2O2.ClH/c1-3-4(5(8)9)2-6-7-3;/h2,8-9H,1H3,(H,6,7);1H
• InChIKey: NQDPYOXDUJHFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-pyrazol-4-yl)boronic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2H-pyrazol-4-ylboronic acid hydrochloride
• Synonyms: (5-Methyl-1H-pyrazol-4-yl)boronic acid hydrochloride

Database IDs

• PubChem SID: 180680362
• PubChem CID: 72710272

CALCULATED PROPERTIES

• Acid pKa: 8.282599
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.019165326
• LogD (pH = 7.4): -0.07148725
• Log P: -0.0183
• Molar Refractivity: 29.4406 cm^3
• Polarizability: 12.153397 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%