[5-(propan-2-yloxy)pyrazin-2-yl]boronic acid

• ChemBase ID: 804159
• Molecular Formular: C7H11BN2O3
• Molecular Mass: 181.98484
• Monoisotopic Mass: 182.08627262
• SMILES: B(O)(O)c1cnc(cn1)OC(C)C
• Canonical SMILES: OB(c1ncc(nc1)OC(C)C)O
• InChI: InChI=1S/C7H11BN2O3/c1-5(2)13-7-4-9-6(3-10-7)8(11)12/h3-5,11-12H,1-2H3
• InChIKey: JEZIABQRHUBKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yloxy)pyrazin-2-yl]boronic acid
• IUPAC Traditional name: 5-isopropoxypyrazin-2-ylboronic acid
• Synonyms: 5-(ISOPROPOXY)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.81921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9140338
• LogD (pH = 7.4): 0.77646893
• Log P: 0.9161
• Molar Refractivity: 42.5473 cm^3
• Polarizability: 17.998028 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 98%