{4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}boronic acid

• ChemBase ID: 75486
• Molecular Formular: C11H13BN2O3
• Molecular Mass: 232.04352
• Monoisotopic Mass: 232.10192269
• SMILES: n1cn(cc1)CCOc1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCn1cncc1)O
• InChI: InChI=1S/C11H13BN2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9,15-16H,7-8H2
• InChIKey: YRNCSPFXUDNRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(imidazol-1-yl)ethoxy]phenylboronic acid
• Synonyms: 4-[2-(1H-Imidazol-1-yl)ethoxy]benzeneboronic acid 98%; (4-(2-(1H-Imidazol-1-yl)ethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 957034-56-9
• MDL Number: MFCD09475808
• PubChem SID: 162040404
• PubChem CID: 44118566

CALCULATED PROPERTIES

• Acid pKa: 8.881297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.468261
• LogD (pH = 7.4): 1.1162707
• Log P: 1.2083
• Molar Refractivity: 59.0072 cm^3
• Polarizability: 24.228203 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%