(5-cyanopyridin-3-yl)boronic acid

• ChemBase ID: 68797
• Molecular Formular: C6H5BN2O2
• Molecular Mass: 147.9271
• Monoisotopic Mass: 148.04440781
• SMILES: c1c(cc(cn1)C#N)B(O)O
• Canonical SMILES: N#Cc1cncc(c1)B(O)O
• InChI: InChI=1S/C6H5BN2O2/c8-2-5-1-6(7(10)11)4-9-3-5/h1,3-4,10-11H
• InChIKey: CYEXXDYQJPRMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyanopyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-cyanopyridin-3-ylboronic acid
• Synonyms: 5-CYANO-3-PYRIDINYL BORONIC ACID; 5-Cyano-3-pyridinylboronic acid; 3-Cyanopyridine-5-boronic acid; 3-Borono-5-cyanopyridine; 5-Cyanopyridine-3-boronic acid

Database IDs

• CAS Number: 497147-93-0
• MDL Number: MFCD07374882
• PubChem SID: 162034527
• PubChem CID: 45079576

CALCULATED PROPERTIES

• Acid pKa: 8.258011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14214477
• LogD (pH = 7.4): 0.08678157
• Log P: 0.1429
• Molar Refractivity: 34.1682 cm^3
• Polarizability: 14.49127 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%