(1-methyl-1H-imidazol-5-yl)boronic acid

• ChemBase ID: 803369
• Molecular Formular: C4H7BN2O2
• Molecular Mass: 125.92158
• Monoisotopic Mass: 126.06005787
• SMILES: B(O)(O)c1n(cnc1)C
• Canonical SMILES: OB(c1cncn1C)O
• InChI: InChI=1S/C4H7BN2O2/c1-7-3-6-2-4(7)5(8)9/h2-3,8-9H,1H3
• InChIKey: DLUBTALXEVEGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-5-yl)boronic acid
• IUPAC Traditional name: 3-methylimidazol-4-ylboronic acid
• Synonyms: 1-METHYL-1H-IMIDAZOL-5-YLBORONIC ACID

Database IDs

• CAS Number: 849062-28-8

CALCULATED PROPERTIES

• Acid pKa: 8.671871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7143395
• LogD (pH = 7.4): -0.49333408
• Log P: -0.4651
• Molar Refractivity: 27.7083 cm^3
• Polarizability: 12.155909 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%