(2-cyanopyrimidin-5-yl)boronic acid

• ChemBase ID: 802105
• Molecular Formular: C5H4BN3O2
• Molecular Mass: 148.91516
• Monoisotopic Mass: 149.03965678
• SMILES: B(O)(O)c1cnc(nc1)C#N
• Canonical SMILES: N#Cc1ncc(cn1)B(O)O
• InChI: InChI=1S/C5H4BN3O2/c7-1-5-8-2-4(3-9-5)6(10)11/h2-3,10-11H
• InChIKey: FNCAXVHODMJGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanopyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-cyanopyrimidin-5-ylboronic acid
• Synonyms: (2-CYANOPYRIMIDIN-5-YL)BORONIC ACID

Database IDs

• CAS Number: 1164100-81-5

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.038551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47205192
• LogD (pH = 7.4): 0.38385138
• Log P: 0.4733
• Molar Refractivity: 32.6503 cm^3
• Polarizability: 13.662062 Å^3
• Polar Surface Area: 90.03 Å^2

PROPERTIES

Product Information

• Purity: 98%