(4-cyanopyridin-3-yl)boronic acid

• ChemBase ID: 806704
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: B(O)(O)c1cnccc1C#N
• Canonical SMILES: N#Cc1ccncc1B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-3-5-1-2-9-4-6(5)7(10)11/h1-2,4,10-11H
• InChIKey: BHHPDDMECQZQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyanopyridin-3-yl)boronic acid
• IUPAC Traditional name: 4-cyanopyridin-3-ylboronic acid
• Synonyms: 4-CYANOPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 874290-90-1

CALCULATED PROPERTIES

• Acid pKa: 7.961842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1414102
• LogD (pH = 7.4): 0.03808101
• Log P: 0.1429
• Molar Refractivity: 34.1682 cm^3
• Polarizability: 14.492143 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%