(3,5-dimethyl-1H-pyrazol-4-yl)boronic acid hydrochloride

• ChemBase ID: 291192
• Molecular Formular: C5H10BClN2O2
• Molecular Mass: 176.4091
• Monoisotopic Mass: 176.05238565
• SMILES: Cc1c(B(O)O)c(C)n[nH]1.Cl
• Canonical SMILES: OB(c1c(C)n[nH]c1C)O.Cl
• InChI: InChI=1S/C5H9BN2O2.ClH/c1-3-5(6(9)10)4(2)8-7-3;/h9-10H,1-2H3,(H,7,8);1H
• InChIKey: OZOICLKAFJMZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-4-yl)boronic acid hydrochloride
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazol-4-ylboronic acid hydrochloride
• Synonyms: (3,5-Dimethyl-1H-pyrazol-4-yl)boronic acid hydrochloride

Database IDs

• CAS Number: 1162262-39-6
• MDL Number: MFCD11616525
• PubChem SID: 180676723
• PubChem CID: 53411947

CALCULATED PROPERTIES

• Acid pKa: 8.257616
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.15024973
• LogD (pH = 7.4): 0.09610065
• Log P: 0.1523
• Molar Refractivity: 34.0321 cm^3
• Polarizability: 13.905005 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%