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

• ChemBase ID: 804885
• Molecular Formular: C8H11BClN3O2
• Molecular Mass: 227.45584
• Monoisotopic Mass: 227.06328469
• SMILES: B(O)(O)c1cc(nc(n1)N1CCCC1)Cl
• Canonical SMILES: Clc1cc(nc(n1)N1CCCC1)B(O)O
• InChI: InChI=1S/C8H11BClN3O2/c10-7-5-6(9(14)15)11-8(12-7)13-3-1-2-4-13/h5,14-15H,1-4H2
• InChIKey: UYIZAEMFRQASAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.800135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.362039
• LogD (pH = 7.4): 2.219239
• Log P: 2.3642
• Molar Refractivity: 55.363 cm^3
• Polarizability: 21.54947 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%