[2-methoxy-5-(pyridin-4-yl)phenyl]boronic acid

• ChemBase ID: 274317
• Molecular Formular: C12H12BNO3
• Molecular Mass: 229.03958
• Monoisotopic Mass: 229.09102365
• SMILES: c1(cc(ccc1OC)c1ccncc1)B(O)O
• Canonical SMILES: COc1ccc(cc1B(O)O)c1ccncc1
• InChI: InChI=1S/C12H12BNO3/c1-17-12-3-2-10(8-11(12)13(15)16)9-4-6-14-7-5-9/h2-8,15-16H,1H3
• InChIKey: QLNYKODXAPVKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-5-(pyridin-4-yl)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-5-(pyridin-4-yl)phenylboronic acid
• Synonyms: [2-methoxy-5-(pyridin-4-yl)phenyl]boranediol; 2-METHOXY-5-(PYRIDINE-4-YL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 196861-33-3
• MDL Number: MFCD06658467
• PubChem SID: 164330227
• PubChem CID: 18476091

CALCULATED PROPERTIES

• Acid pKa: 8.37357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6166308
• LogD (pH = 7.4): 1.7137381
• Log P: 1.7596
• Molar Refractivity: 60.046 cm^3
• Polarizability: 26.11022 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.005

Product Information

• Purity: 95%; 98%