(6-aminopyridin-3-yl)boronic acid

• ChemBase ID: 804260
• Molecular Formular: C5H7BN2O2
• Molecular Mass: 137.93228
• Monoisotopic Mass: 138.06005787
• SMILES: B(O)(O)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)B(O)O
• InChI: InChI=1S/C5H7BN2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3,9-10H,(H2,7,8)
• InChIKey: NPJBPJIQMCHZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-aminopyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-aminopyridin-3-ylboronic acid
• Synonyms: (6-AMINOPYRIDIN-3-YL)BORONIC ACID

Database IDs

• CAS Number: 851524-96-4

CALCULATED PROPERTIES

• Acid pKa: 8.752985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1383635
• LogD (pH = 7.4): 0.21588366
• Log P: 0.2433
• Molar Refractivity: 33.4605 cm^3
• Polarizability: 13.794428 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%