(2-propoxypyrimidin-5-yl)boronic acid

• ChemBase ID: 807347
• Molecular Formular: C7H11BN2O3
• Molecular Mass: 181.98484
• Monoisotopic Mass: 182.08627262
• SMILES: B(O)(O)c1cnc(nc1)OCCC
• Canonical SMILES: CCCOc1ncc(cn1)B(O)O
• InChI: InChI=1S/C7H11BN2O3/c1-2-3-13-7-9-4-6(5-10-7)8(11)12/h4-5,11-12H,2-3H2,1H3
• InChIKey: ZLKBIZWGWWVVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.198865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74443614
• LogD (pH = 7.4): 0.6815637
• Log P: 0.7453
• Molar Refractivity: 42.9496 cm^3
• Polarizability: 18.000296 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%