[4-(pyridin-2-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 276771
• Molecular Formular: C12H12BNO3
• Molecular Mass: 229.03958
• Monoisotopic Mass: 229.09102365
• SMILES: B(c1ccc(OCc2ncccc2)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCc1ccccn1)O
• InChI: InChI=1S/C12H12BNO3/c15-13(16)10-4-6-12(7-5-10)17-9-11-3-1-2-8-14-11/h1-8,15-16H,9H2
• InChIKey: YOGVLRUOICMIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyridin-2-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(pyridin-2-ylmethoxy)phenylboronic acid
• Synonyms: [4-(pyridin-2-ylmethoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD11183178
• PubChem SID: 164332681
• PubChem CID: 43145302

CALCULATED PROPERTIES

• Acid pKa: 8.874448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9939177
• LogD (pH = 7.4): 1.9877483
• Log P: 2.0021
• Molar Refractivity: 59.0002 cm^3
• Polarizability: 24.740044 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%