[2-(3-methylbutoxy)naphthalen-1-yl]boronic acid

• ChemBase ID: 246709
• Molecular Formular: C15H19BO3
• Molecular Mass: 258.12056
• Monoisotopic Mass: 258.14272487
• SMILES: c1(B(O)O)c2c(ccc1OCCC(C)C)cccc2
• Canonical SMILES: CC(CCOc1ccc2c(c1B(O)O)cccc2)C
• InChI: InChI=1S/C15H19BO3/c1-11(2)9-10-19-14-8-7-12-5-3-4-6-13(12)15(14)16(17)18/h3-8,11,17-18H,9-10H2,1-2H3
• InChIKey: SVZXDQRZLMYRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methylbutoxy)naphthalen-1-yl]boronic acid
• IUPAC Traditional name: 2-(3-methylbutoxy)naphthalen-1-ylboronic acid
• Synonyms: [2-(3-methylbutoxy)naphthalen-1-yl]boronic acid

Database IDs

• MDL Number: MFCD12862844
• PubChem SID: 164302619
• PubChem CID: 61029667

CALCULATED PROPERTIES

• Acid pKa: 8.274618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9264748
• LogD (pH = 7.4): 3.8730574
• Log P: 3.9272
• Molar Refractivity: 71.9391 cm^3
• Polarizability: 30.97051 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 4.674

Product Information

• Purity: 95%