(1H-imidazol-2-yl)boronic acid hydrochloride

• ChemBase ID: 288238
• Molecular Formular: C3H6BClN2O2
• Molecular Mass: 148.35594
• Monoisotopic Mass: 148.02108552
• SMILES: OB(c1ncc[nH]1)O.Cl
• Canonical SMILES: OB(c1ncc[nH]1)O.Cl
• InChI: InChI=1S/C3H5BN2O2.ClH/c7-4(8)3-5-1-2-6-3;/h1-2,7-8H,(H,5,6);1H
• InChIKey: OLLWKWSZBCJCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-yl)boronic acid hydrochloride
• IUPAC Traditional name: 1H-imidazol-2-ylboronic acid hydrochloride
• Synonyms: (1H-Imidazol-2-yl)boronic acid hydrochloride

Database IDs

• PubChem SID: 180673769
• PubChem CID: 52911308

CALCULATED PROPERTIES

• Acid pKa: 8.336296
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.08228415
• LogD (pH = 7.4): 0.19550143
• Log P: 0.2552
• Molar Refractivity: 23.0316 cm^3
• Polarizability: 10.411372 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%