(2-cyanopyrimidin-4-yl)boronic acid

• ChemBase ID: 804878
• Molecular Formular: C5H4BN3O2
• Molecular Mass: 148.91516
• Monoisotopic Mass: 149.03965678
• SMILES: B(O)(O)c1ccnc(n1)C#N
• Canonical SMILES: N#Cc1nccc(n1)B(O)O
• InChI: InChI=1S/C5H4BN3O2/c7-3-5-8-2-1-4(9-5)6(10)11/h1-2,10-11H
• InChIKey: CHQPLACZCHJSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanopyrimidin-4-yl)boronic acid
• IUPAC Traditional name: 2-cyanopyrimidin-4-ylboronic acid
• Synonyms: 2-CYANOPYRIMIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.7542524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1695013
• LogD (pH = 7.4): 1.0133982
• Log P: 1.1719
• Molar Refractivity: 32.9638 cm^3
• Polarizability: 13.66575 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%