(6-chloro-2-methoxypyrimidin-4-yl)boronic acid

• ChemBase ID: 804879
• Molecular Formular: C5H6BClN2O3
• Molecular Mass: 188.37674
• Monoisotopic Mass: 188.01600014
• SMILES: B(O)(O)c1cc(nc(n1)OC)Cl
• Canonical SMILES: COc1nc(cc(n1)Cl)B(O)O
• InChI: InChI=1S/C5H6BClN2O3/c1-12-5-8-3(6(10)11)2-4(7)9-5/h2,10-11H,1H3
• InChIKey: XZLVCWPGAZBOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2-methoxypyrimidin-4-yl)boronic acid
• IUPAC Traditional name: 6-chloro-2-methoxypyrimidin-4-ylboronic acid
• Synonyms: 2-METHOXY-6-CHLOROPYRIMIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.685926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5186939
• LogD (pH = 7.4): 1.3408852
• Log P: 1.5215
• Molar Refractivity: 39.8566 cm^3
• Polarizability: 16.3791 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%