(2-hydroxypyridin-4-yl)boronic acid

• ChemBase ID: 88297
• Molecular Formular: C5H6BNO3
• Molecular Mass: 138.91704
• Monoisotopic Mass: 139.04407346
• SMILES: n1c(cc(cc1)B(O)O)O
• Canonical SMILES: Oc1nccc(c1)B(O)O
• InChI: InChI=1S/C5H6BNO3/c8-5-3-4(6(9)10)1-2-7-5/h1-3,9-10H,(H,7,8)
• InChIKey: JCYJDDDSHUVYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-hydroxypyridin-4-ylboronic acid
• Synonyms: 4-Boronopyridin-2-ol; 2-Hydroxypyridine-4-boronic acid

Database IDs

• CAS Number: 902148-83-8
• PubChem SID: 162075274
• PubChem CID: 23546917

CALCULATED PROPERTIES

• Acid pKa: 8.460579
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7416261
• LogD (pH = 7.4): 0.70607233
• Log P: 0.7421
• Molar Refractivity: 30.741 cm^3
• Polarizability: 13.28799 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C/Store under Argon