(2-phenoxypyrimidin-5-yl)boronic acid

• ChemBase ID: 803632
• Molecular Formular: C10H9BN2O3
• Molecular Mass: 216.00106
• Monoisotopic Mass: 216.07062256
• SMILES: B(O)(O)c1cnc(nc1)Oc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)Oc1ccccc1)O
• InChI: InChI=1S/C10H9BN2O3/c14-11(15)8-6-12-10(13-7-8)16-9-4-2-1-3-5-9/h1-7,14-15H
• InChIKey: XLGXWUMSDLDZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenoxypyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-phenoxypyrimidin-5-ylboronic acid
• Synonyms: (2-PHENOXYPYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.1565485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6149485
• LogD (pH = 7.4): 1.5461358
• Log P: 1.6159
• Molar Refractivity: 53.4546 cm^3
• Polarizability: 22.093771 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%