[4-(1H-imidazol-1-ylmethyl)phenyl]boronic acid

• ChemBase ID: 271847
• Molecular Formular: C10H11BN2O2
• Molecular Mass: 202.01754
• Monoisotopic Mass: 202.091358
• SMILES: n1cn(cc1)Cc1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)Cn1cncc1)O
• InChI: InChI=1S/C10H11BN2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8,14-15H,7H2
• InChIKey: WOPRITIOYMANHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-1-ylmethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)phenylboronic acid
• Synonyms: [4-(1H-imidazol-1-ylmethyl)phenyl]boranediol

Database IDs

• MDL Number: MFCD14687238
• PubChem SID: 164327757
• PubChem CID: 50990448

CALCULATED PROPERTIES

• Acid pKa: 8.829766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63363695
• LogD (pH = 7.4): 1.2782629
• Log P: 1.3688
• Molar Refractivity: 53.0676 cm^3
• Polarizability: 21.700062 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%