[2-(benzyloxy)-5-formyl-3-methoxyphenyl]boronic acid

• ChemBase ID: 91453
• Molecular Formular: C15H15BO5
• Molecular Mass: 286.0876
• Monoisotopic Mass: 286.10125398
• SMILES: O(c1c(cc(cc1B(O)O)C=O)OC)Cc1ccccc1
• Canonical SMILES: O=Cc1cc(OC)c(c(c1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C15H15BO5/c1-20-14-8-12(9-17)7-13(16(18)19)15(14)21-10-11-5-3-2-4-6-11/h2-9,18-19H,10H2,1H3
• InChIKey: OWOUDVVLFZNGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-5-formyl-3-methoxyphenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-formyl-3-methoxyphenylboronic acid
• Synonyms: 2-Benzyloxy-5-formyl-3-methoxybenzeneboronic acid

Database IDs

• MDL Number: MFCD04039004
• PubChem SID: 162078152
• PubChem CID: 4198738

CALCULATED PROPERTIES

• Acid pKa: 8.209209
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5856571
• LogD (pH = 7.4): 2.5241587
• Log P: 2.5865
• Molar Refractivity: 74.7265 cm^3
• Polarizability: 30.060816 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 98%