[6-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]boronic acid

• ChemBase ID: 804880
• Molecular Formular: C9H13BClN3O3
• Molecular Mass: 257.48182
• Monoisotopic Mass: 257.07384937
• SMILES: B(O)(O)c1cc(nc(n1)N1CCC(CC1)O)Cl
• Canonical SMILES: OC1CCN(CC1)c1nc(Cl)cc(n1)B(O)O
• InChI: InChI=1S/C9H13BClN3O3/c11-8-5-7(10(16)17)12-9(13-8)14-3-1-6(15)2-4-14/h5-6,15-17H,1-4H2
• InChIKey: UZBXJTAZYVBPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]boronic acid
• IUPAC Traditional name: 6-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-ylboronic acid
• Synonyms: 2-(4-HYDROXYPIPERIDIN-1-YL)-6-CHLOROPYRIMIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.800089
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2903389
• LogD (pH = 7.4): 1.147526
• Log P: 1.2925
• Molar Refractivity: 61.5463 cm^3
• Polarizability: 24.05146 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%