[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807382
• Molecular Formular: C10H16BN3O3
• Molecular Mass: 237.06334
• Monoisotopic Mass: 237.12847179
• SMILES: B(O)(O)c1cnc(nc1)N1CC(OC(C1)C)C
• Canonical SMILES: OB(c1cnc(nc1)N1CC(C)OC(C1)C)O
• InChI: InChI=1S/C10H16BN3O3/c1-7-5-14(6-8(2)17-7)10-12-3-9(4-13-10)11(15)16/h3-4,7-8,15-16H,5-6H2,1-2H3
• InChIKey: LQWCZMTUSIKNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-ylboronic acid
• Synonyms: [2-(2,6-DIMETHYLMORPHOLIN-4-YL)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.394584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9342277
• LogD (pH = 7.4): 0.8932241
• Log P: 0.9349
• Molar Refractivity: 59.5545 cm^3
• Polarizability: 23.942242 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%