(2-cyanopyridin-3-yl)boronic acid

• ChemBase ID: 32695
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: c1(c(cccn1)B(O)O)C#N
• Canonical SMILES: N#Cc1ncccc1B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3,10-11H
• InChIKey: CXEXJQAXEPPQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanopyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-cyanopyridin-3-ylboronic acid
• Synonyms: (2-Cyanopyridin-3-yl)boronic acid; 2-Cyanopyridine-3-boronic acid

Database IDs

• CAS Number: 874290-88-7
• MDL Number: MFCD08458475
• PubChem SID: 160996002
• PubChem CID: 44755172

CALCULATED PROPERTIES

• Acid pKa: 7.992925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5406124
• LogD (pH = 7.4): 0.44367003
• Log P: 0.542
• Molar Refractivity: 33.7962 cm^3
• Polarizability: 14.497937 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%