(4-cyanopyridin-2-yl)boronic acid

• ChemBase ID: 290813
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: N#Cc1cc(B(O)O)ncc1
• Canonical SMILES: N#Cc1ccnc(c1)B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-4-5-1-2-9-6(3-5)7(10)11/h1-3,10-11H
• InChIKey: XVCMGWIQWZNIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072946-01-0
• PubChem SID: 180676344
• PubChem CID: 46738750

CALCULATED PROPERTIES

• Acid pKa: 7.890287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8397451
• LogD (pH = 7.4): 0.72031575
• Log P: 0.8415
• Molar Refractivity: 34.4817 cm^3
• Polarizability: 14.494258 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%