(5-cyanopyridin-2-yl)boronic acid

• ChemBase ID: 289781
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: OB(c1ncc(C#N)cc1)O
• Canonical SMILES: N#Cc1ccc(nc1)B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4,10-11H
• InChIKey: BUJDSZUNQGJXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyanopyridin-2-yl)boronic acid
• IUPAC Traditional name: 5-cyanopyridin-2-ylboronic acid
• Synonyms: (5-Cyanopyridin-2-yl)boronic acid; 5-CYANOPYRIDIN-2-YL-2-BORONIC ACID

Database IDs

• CAS Number: 910547-29-4
• PubChem SID: 180675312
• PubChem CID: 17750494

CALCULATED PROPERTIES

• Acid pKa: 7.9421825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8399424
• LogD (pH = 7.4): 0.7324002
• Log P: 0.8415
• Molar Refractivity: 34.4817 cm^3
• Polarizability: 14.495814 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%