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

• ChemBase ID: 807369
• Molecular Formular: C11H12BN3O3
• Molecular Mass: 245.04228
• Monoisotopic Mass: 245.09717166
• SMILES: B(O)(O)c1cnc(nc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1ncc(cn1)B(O)O
• InChI: InChI=1S/C11H12BN3O3/c1-18-10-4-2-9(3-5-10)15-11-13-6-8(7-14-11)12(16)17/h2-7,16-17H,1H3,(H,13,14,15)
• InChIKey: SCODSWYPWHKBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methoxyphenyl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-[(4-METHOXYPHENYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.34266
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.185167
• LogD (pH = 7.4): 1.1391072
• Log P: 1.1858
• Molar Refractivity: 62.1632 cm^3
• Polarizability: 25.013641 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%