(1,2-dimethyl-1H-imidazol-5-yl)boronic acid

• ChemBase ID: 802041
• Molecular Formular: C5H9BN2O2
• Molecular Mass: 139.94816
• Monoisotopic Mass: 140.07570794
• SMILES: B(O)(O)c1n(c(nc1)C)C
• Canonical SMILES: OB(c1cnc(n1C)C)O
• InChI: InChI=1S/C5H9BN2O2/c1-4-7-3-5(6(9)10)8(4)2/h3,9-10H,1-2H3
• InChIKey: BDDKQPMDNDUVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-dimethyl-1H-imidazol-5-yl)boronic acid
• IUPAC Traditional name: 2,3-dimethylimidazol-4-ylboronic acid
• Synonyms: (1,2-DIMETHYL-1H-IMIDAZOL-5-YL)-BORONIC ACID

Database IDs

• CAS Number: 554453-76-8

CALCULATED PROPERTIES

• Acid pKa: 8.837645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7721716
• LogD (pH = 7.4): -0.2183241
• Log P: -0.1823
• Molar Refractivity: 32.149 cm^3
• Polarizability: 13.909922 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%