[6-(benzyloxy)naphthalen-2-yl]boronic acid

• ChemBase ID: 101721
• Molecular Formular: C17H15BO3
• Molecular Mass: 278.1102
• Monoisotopic Mass: 278.11142474
• SMILES: B(c1cc2c(cc(OCc3ccccc3)cc2)cc1)(O)O
• Canonical SMILES: OB(c1ccc2c(c1)ccc(c2)OCc1ccccc1)O
• InChI: InChI=1S/C17H15BO3/c19-18(20)16-8-6-15-11-17(9-7-14(15)10-16)21-12-13-4-2-1-3-5-13/h1-11,19-20H,12H2
• InChIKey: ZVHAZMUBLCEMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(benzyloxy)naphthalen-2-yl]boronic acid
• IUPAC Traditional name: 6-(benzyloxy)naphthalen-2-ylboronic acid
• Synonyms: 6-(benzyloxy)-2-naphthylboronic acid

Database IDs

• CAS Number: 152915-83-8
• MDL Number: MFCD04115402
• PubChem SID: 162089188
• PubChem CID: 2794628

CALCULATED PROPERTIES

• Acid pKa: 8.706459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.165632
• LogD (pH = 7.4): 4.145079
• Log P: 4.1659
• Molar Refractivity: 78.1295 cm^3
• Polarizability: 33.213417 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%