[4-(benzyloxy)-3,5-dimethoxyphenyl]boronic acid

• ChemBase ID: 810368
• Molecular Formular: C15H17BO5
• Molecular Mass: 288.10348
• Monoisotopic Mass: 288.11690404
• SMILES: B(O)(O)c1cc(c(c(c1)OC)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(cc(c1OCc1ccccc1)OC)B(O)O
• InChI: InChI=1S/C15H17BO5/c1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11/h3-9,17-18H,10H2,1-2H3
• InChIKey: YWLNSHVDTNNYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3,5-dimethoxyphenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3,5-dimethoxyphenylboronic acid
• Synonyms: [4-(BENZYLOXY)-3,5-DIMETHOXYPHENYL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.685075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.658018
• LogD (pH = 7.4): 2.636454
• Log P: 2.6583
• Molar Refractivity: 74.6057 cm^3
• Polarizability: 30.681887 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%