(2,4-diethoxypyrimidin-5-yl)boronic acid

• ChemBase ID: 810329
• Molecular Formular: C8H13BN2O4
• Molecular Mass: 212.01082
• Monoisotopic Mass: 212.09683731
• SMILES: B(O)(O)c1c(nc(nc1)OCC)OCC
• Canonical SMILES: CCOc1ncc(c(n1)OCC)B(O)O
• InChI: InChI=1S/C8H13BN2O4/c1-3-14-7-6(9(12)13)5-10-8(11-7)15-4-2/h5,12-13H,3-4H2,1-2H3
• InChIKey: WYAACCBSNYMABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-diethoxypyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2,4-diethoxypyrimidin-5-ylboronic acid
• Synonyms: (2,4-DIETHOXY-5-PYRIMIDINYL)-BORONIC ACID

Database IDs

• CAS Number: 213971-07-4

CALCULATED PROPERTIES

• Acid pKa: 7.8906584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0633206
• LogD (pH = 7.4): 0.94397855
• Log P: 1.0651
• Molar Refractivity: 49.9509 cm^3
• Polarizability: 20.554647 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%