(2-methoxypyrimidin-4-yl)boronic acid

• ChemBase ID: 804875
• Molecular Formular: C5H7BN2O3
• Molecular Mass: 153.93168
• Monoisotopic Mass: 154.05497249
• SMILES: B(O)(O)c1ccnc(n1)OC
• Canonical SMILES: COc1nccc(n1)B(O)O
• InChI: InChI=1S/C5H7BN2O3/c1-11-5-7-3-2-4(8-5)6(9)10/h2-3,9-10H,1H3
• InChIKey: CYAAJADWKHNAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1315352-24-9

CALCULATED PROPERTIES

• Acid pKa: 7.765453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63046217
• LogD (pH = 7.4): 0.47769645
• Log P: 0.6328
• Molar Refractivity: 33.9905 cm^3
• Polarizability: 14.3537445 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%