(2-cyano-6-methylpyrimidin-4-yl)boronic acid

• ChemBase ID: 804877
• Molecular Formular: C6H6BN3O2
• Molecular Mass: 162.94174
• Monoisotopic Mass: 163.05530685
• SMILES: B(O)(O)c1cc(nc(n1)C#N)C
• Canonical SMILES: N#Cc1nc(cc(n1)C)B(O)O
• InChI: InChI=1S/C6H6BN3O2/c1-4-2-5(7(11)12)10-6(3-8)9-4/h2,11-12H,1H3
• InChIKey: KSOPBSQPJAWOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyano-6-methylpyrimidin-4-yl)boronic acid
• IUPAC Traditional name: 2-cyano-6-methylpyrimidin-4-ylboronic acid
• Synonyms: 2-CYANO-6-METHYLPYRIMIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.785429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3402671
• LogD (pH = 7.4): 1.193311
• Log P: 1.3425
• Molar Refractivity: 37.5553 cm^3
• Polarizability: 15.416205 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%