(6-cyanopyridin-2-yl)boronic acid

• ChemBase ID: 806345
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: B(O)(O)c1nc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(n1)B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3,10-11H
• InChIKey: VZUKKKADKQKMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1164100-80-4

CALCULATED PROPERTIES

• Acid pKa: 7.914266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2389392
• LogD (pH = 7.4): 1.1251405
• Log P: 1.2406
• Molar Refractivity: 34.1097 cm^3
• Polarizability: 14.500169 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%