(5-amino-6-cyanopyridin-3-yl)boronic acid

• ChemBase ID: 801951
• Molecular Formular: C6H6BN3O2
• Molecular Mass: 162.94174
• Monoisotopic Mass: 163.05530685
• SMILES: B(O)(O)c1cc(c(nc1)C#N)N
• Canonical SMILES: N#Cc1ncc(cc1N)B(O)O
• InChI: InChI=1S/C6H6BN3O2/c8-2-6-5(9)1-4(3-10-6)7(11)12/h1,3,11-12H,9H2
• InChIKey: LRRHEXUECUZZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-6-cyanopyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-amino-6-cyanopyridin-3-ylboronic acid
• Synonyms: 3-AMINO-2-CYANOPYRIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.366296
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24178934
• LogD (pH = 7.4): -0.28554085
• Log P: -0.2412
• Molar Refractivity: 38.4966 cm^3
• Polarizability: 15.658115 Å^3
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%