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

• ChemBase ID: 807368
• Molecular Formular: C10H10BN3O2
• Molecular Mass: 215.0163
• Monoisotopic Mass: 215.08660698
• SMILES: B(O)(O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)Nc1ccccc1)O
• InChI: InChI=1S/C10H10BN3O2/c15-11(16)8-6-12-10(13-7-8)14-9-4-2-1-3-5-9/h1-7,15-16H,(H,12,13,14)
• InChIKey: GARVKOHCHBUARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.34215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4378664
• LogD (pH = 7.4): 1.3917552
• Log P: 1.4385
• Molar Refractivity: 55.7 cm^3
• Polarizability: 22.482006 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%