(1H-imidazol-4-yl)boronic acid

• ChemBase ID: 803371
• Molecular Formular: C3H5BN2O2
• Molecular Mass: 111.895
• Monoisotopic Mass: 112.04440781
• SMILES: B(O)(O)c1nc[nH]c1
• Canonical SMILES: OB(c1nc[nH]c1)O
• InChI: InChI=1S/C3H5BN2O2/c7-4(8)3-1-5-2-6-3/h1-2,7-8H,(H,5,6)
• InChIKey: GUSNYROLFJGBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 943138-65-6

CALCULATED PROPERTIES

• Acid pKa: 7.9714994
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4912202
• LogD (pH = 7.4): -0.15619625
• Log P: 0.0443
• Molar Refractivity: 23.8718 cm^3
• Polarizability: 10.410566 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%