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

• ChemBase ID: 807383
• Molecular Formular: C18H18BN3O2
• Molecular Mass: 319.16542
• Monoisotopic Mass: 319.14920723
• SMILES: B(O)(O)c1cnc(nc1)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)N(Cc1ccccc1)Cc1ccccc1)O
• InChI: InChI=1S/C18H18BN3O2/c23-19(24)17-11-20-18(21-12-17)22(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12,23-24H,13-14H2
• InChIKey: NGKCONWIABQMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.391881
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.003836
• LogD (pH = 7.4): 3.9625764
• Log P: 4.0045
• Molar Refractivity: 90.8676 cm^3
• Polarizability: 35.76034 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%