(6-hydroxypyridin-3-yl)boronic acid

• ChemBase ID: 288033
• Molecular Formular: C5H6BNO3
• Molecular Mass: 138.91704
• Monoisotopic Mass: 139.04407346
• SMILES: OB(c1ccc(O)nc1)O
• Canonical SMILES: Oc1ccc(cn1)B(O)O
• InChI: InChI=1S/C5H6BNO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3,9-10H,(H,7,8)
• InChIKey: YUOLAYZNDYRBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-hydroxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-hydroxypyridin-3-ylboronic acid
• Synonyms: 6-Hydroxypyridin-3-ylboronic acid

Database IDs

• CAS Number: 903899-13-8
• PubChem SID: 180673564
• PubChem CID: 46738764

CALCULATED PROPERTIES

• Acid pKa: 8.533388
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7416787
• LogD (pH = 7.4): 0.71144885
• Log P: 0.7421
• Molar Refractivity: 30.741 cm^3
• Polarizability: 13.286986 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%