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

• ChemBase ID: 804881
• Molecular Formular: C9H13BClN3O2
• Molecular Mass: 241.48242
• Monoisotopic Mass: 241.07893475
• SMILES: B(O)(O)c1cc(nc(n1)N1CCCCC1)Cl
• Canonical SMILES: Clc1nc(nc(c1)B(O)O)N1CCCCC1
• InChI: InChI=1S/C9H13BClN3O2/c11-8-6-7(10(15)16)12-9(13-8)14-4-2-1-3-5-14/h6,15-16H,1-5H2
• InChIKey: ONMZZDBKQHPPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.800135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7583392
• LogD (pH = 7.4): 2.6155393
• Log P: 2.7605
• Molar Refractivity: 59.964 cm^3
• Polarizability: 23.375343 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%