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

• ChemBase ID: 807353
• Molecular Formular: C11H12BN3O2
• Molecular Mass: 229.04288
• Monoisotopic Mass: 229.10225704
• SMILES: B(O)(O)c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)NCc1ccccc1)O
• InChI: InChI=1S/C11H12BN3O2/c16-12(17)10-7-14-11(15-8-10)13-6-9-4-2-1-3-5-9/h1-5,7-8,16-17H,6H2,(H,13,14,15)
• InChIKey: ITXGZNXVORHENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.404915
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5366689
• LogD (pH = 7.4): 1.4966583
• Log P: 1.5374
• Molar Refractivity: 62.0202 cm^3
• Polarizability: 24.321346 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%