[2-(morpholin-4-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807351
• Molecular Formular: C8H12BN3O3
• Molecular Mass: 209.01018
• Monoisotopic Mass: 209.09717166
• SMILES: B(O)(O)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCOCC1)O
• InChI: InChI=1S/C8H12BN3O3/c13-9(14)7-5-10-8(11-6-7)12-1-3-15-4-2-12/h5-6,13-14H,1-4H2
• InChIKey: KFYQOIHLZBDFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)pyrimidin-5-ylboronic acid
• Synonyms: 2-MORPHOLINOPYRIMIDIN-5-YLBORONIC ACID

Database IDs

• CAS Number: 870521-33-8

CALCULATED PROPERTIES

• Acid pKa: 8.395013
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1080266
• LogD (pH = 7.4): 0.06706342
• Log P: 0.1087
• Molar Refractivity: 50.7169 cm^3
• Polarizability: 20.284609 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%