[2-(4-methoxybenzamido)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807355
• Molecular Formular: C12H12BN3O4
• Molecular Mass: 273.05238
• Monoisotopic Mass: 273.09208628
• SMILES: B(O)(O)c1cnc(nc1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ncc(cn1)B(O)O
• InChI: InChI=1S/C12H12BN3O4/c1-20-10-4-2-8(3-5-10)11(17)16-12-14-6-9(7-15-12)13(18)19/h2-7,18-19H,1H3,(H,14,15,16,17)
• InChIKey: LQVDMAPCQLXIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxybenzamido)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(4-methoxybenzamido)pyrimidin-5-ylboronic acid
• Synonyms: (2-[(4-METHOXYBENZOYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.098904
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9890136
• LogD (pH = 7.4): 0.91127604
• Log P: 0.9901
• Molar Refractivity: 69.2105 cm^3
• Polarizability: 26.930313 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%