{2-[(1-phenylethyl)amino]pyrimidin-5-yl}boronic acid

• ChemBase ID: 807376
• Molecular Formular: C12H14BN3O2
• Molecular Mass: 243.06946
• Monoisotopic Mass: 243.1179071
• SMILES: B(O)(O)c1cnc(nc1)NC(C)c1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)NC(c1ccccc1)C)O
• InChI: InChI=1S/C12H14BN3O2/c1-9(10-5-3-2-4-6-10)16-12-14-7-11(8-15-12)13(17)18/h2-9,17-18H,1H3,(H,14,15,16)
• InChIKey: LIYSWUTVXAFCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-phenylethyl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-[(1-phenylethyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-[(1-PHENYLETHYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.40302
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.949779
• LogD (pH = 7.4): 1.9095886
• Log P: 1.9505
• Molar Refractivity: 66.439 cm^3
• Polarizability: 26.161003 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%