{4-[(3,5-dimethoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 811326
• Molecular Formular: C15H17BO5
• Molecular Mass: 288.10348
• Monoisotopic Mass: 288.11690404
• SMILES: B(O)(O)c1ccc(cc1)OCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(COc2ccc(cc2)B(O)O)cc(c1)OC
• InChI: InChI=1S/C15H17BO5/c1-19-14-7-11(8-15(9-14)20-2)10-21-13-5-3-12(4-6-13)16(17)18/h3-9,17-18H,10H2,1-2H3
• InChIKey: VGULDMBLXOLKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3,5-dimethoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(3,5-dimethoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 4-(3,5-DIMETHOXYBENZYLOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 870718-08-4

CALCULATED PROPERTIES

• Acid pKa: 8.875669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6581182
• LogD (pH = 7.4): 2.6440895
• Log P: 2.6583
• Molar Refractivity: 74.6057 cm^3
• Polarizability: 30.677328 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%