(3-cyanopyridin-4-yl)boronic acid

• ChemBase ID: 804589
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: B(O)(O)c1c(cncc1)C#N
• Canonical SMILES: N#Cc1cnccc1B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-3-5-4-9-2-1-6(5)7(10)11/h1-2,4,10-11H
• InChIKey: BIFLCXDWWOPWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874290-89-8

CALCULATED PROPERTIES

• Acid pKa: 8.140187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14191188
• LogD (pH = 7.4): 0.070661224
• Log P: 0.1429
• Molar Refractivity: 34.1682 cm^3
• Polarizability: 14.493771 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%