(2-cyanopyridin-4-yl)boronic acid

• ChemBase ID: 803375
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: B(O)(O)c1cc(ncc1)C#N
• Canonical SMILES: N#Cc1nccc(c1)B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-4-6-3-5(7(10)11)1-2-9-6/h1-3,10-11H
• InChIKey: MSBPWGHYNOCHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanopyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-cyanopyridin-4-ylboronic acid
• Synonyms: 2-CYANOPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 903513-60-0

CALCULATED PROPERTIES

• Acid pKa: 8.441718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5415063
• LogD (pH = 7.4): 0.504434
• Log P: 0.542
• Molar Refractivity: 33.7962 cm^3
• Polarizability: 14.496631 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%