[2-(diethylamino)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807366
• Molecular Formular: C8H14BN3O2
• Molecular Mass: 195.02666
• Monoisotopic Mass: 195.1179071
• SMILES: B(O)(O)c1cnc(nc1)N(CC)CC
• Canonical SMILES: CCN(c1ncc(cn1)B(O)O)CC
• InChI: InChI=1S/C8H14BN3O2/c1-3-12(4-2)8-10-5-7(6-11-8)9(13)14/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: PJIPMXYCVBTHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(diethylamino)pyrimidin-5-ylboronic acid
• Synonyms: [2-(DIETHYLAMINO)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.398967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1356155
• LogD (pH = 7.4): 1.0950232
• Log P: 1.1363
• Molar Refractivity: 51.1396 cm^3
• Polarizability: 20.269114 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%