(6-cyanopyridin-3-yl)boronic acid

• ChemBase ID: 289887
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: N#Cc1ccc(B(O)O)cn1
• Canonical SMILES: N#Cc1ccc(cn1)B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-3-6-2-1-5(4-9-6)7(10)11/h1-2,4,10-11H
• InChIKey: JRWBBVDYZMMZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-cyanopyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-cyanopyridin-3-ylboronic acid
• Synonyms: (6-Cyanopyridin-3-yl)boronic acid; 6-CYANOPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1011722-07-8
• PubChem SID: 180675418
• PubChem CID: 54758812

CALCULATED PROPERTIES

• Acid pKa: 8.337257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5413712
• LogD (pH = 7.4): 0.49475363
• Log P: 0.542
• Molar Refractivity: 33.7962 cm^3
• Polarizability: 14.496316 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%