[2-(morpholin-4-yl)pyrimidin-4-yl]boronic acid

• ChemBase ID: 804876
• Molecular Formular: C8H12BN3O3
• Molecular Mass: 209.01018
• Monoisotopic Mass: 209.09717166
• SMILES: B(O)(O)c1ccnc(n1)N1CCOCC1
• Canonical SMILES: OB(c1ccnc(n1)N1CCOCC1)O
• InChI: InChI=1S/C8H12BN3O3/c13-9(14)7-1-2-10-8(11-7)12-3-5-15-6-4-12/h1-2,13-14H,3-6H2
• InChIKey: PSQWJAKVAXNYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-yl)pyrimidin-4-yl]boronic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)pyrimidin-4-ylboronic acid
• Synonyms: 2-MORPHOLINOPYRIMIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1260156-69-1

CALCULATED PROPERTIES

• Acid pKa: 7.879319
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8054852
• LogD (pH = 7.4): 0.6834143
• Log P: 0.8073
• Molar Refractivity: 51.0304 cm^3
• Polarizability: 20.28923 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%