(2-{[(4-chlorophenyl)methyl]amino}pyrimidin-5-yl)boronic acid

• ChemBase ID: 807377
• Molecular Formular: C11H11BClN3O2
• Molecular Mass: 263.48794
• Monoisotopic Mass: 263.06328469
• SMILES: B(O)(O)c1cnc(nc1)NCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CNc1ncc(cn1)B(O)O
• InChI: InChI=1S/C11H11BClN3O2/c13-10-3-1-8(2-4-10)5-14-11-15-6-9(7-16-11)12(17)18/h1-4,6-7,17-18H,5H2,(H,14,15,16)
• InChIKey: PADIVSGIPRRPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-chlorophenyl)methyl]amino}pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]amino}pyrimidin-5-ylboronic acid
• Synonyms: (2-(4-CHLORO-BENZYL)-AMINOPYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.404915
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.054669
• LogD (pH = 7.4): 2.0146585
• Log P: 2.0554
• Molar Refractivity: 66.825 cm^3
• Polarizability: 26.212517 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%