{2-[(2-phenylethyl)amino]pyrimidin-5-yl}boronic acid

• ChemBase ID: 807375
• Molecular Formular: C12H14BN3O2
• Molecular Mass: 243.06946
• Monoisotopic Mass: 243.1179071
• SMILES: B(O)(O)c1cnc(nc1)NCCc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)NCCc1ccccc1)O
• InChI: InChI=1S/C12H14BN3O2/c17-13(18)11-8-15-12(16-9-11)14-7-6-10-4-2-1-3-5-10/h1-5,8-9,17-18H,6-7H2,(H,14,15,16)
• InChIKey: RUYBKNFQWMDCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-phenylethyl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-[(2-phenylethyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-[(2-PHENYLETHYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.40795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7883514
• LogD (pH = 7.4): 1.7486291
• Log P: 1.7891
• Molar Refractivity: 66.7752 cm^3
• Polarizability: 26.087715 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%