[6-(pyrrolidin-1-yl)pyrazin-2-yl]boronic acid

• ChemBase ID: 804882
• Molecular Formular: C8H12BN3O2
• Molecular Mass: 193.01078
• Monoisotopic Mass: 193.10225704
• SMILES: B(O)(O)c1cncc(n1)N1CCCC1
• Canonical SMILES: OB(c1cncc(n1)N1CCCC1)O
• InChI: InChI=1S/C8H12BN3O2/c13-9(14)7-5-10-6-8(11-7)12-3-1-2-4-12/h5-6,13-14H,1-4H2
• InChIKey: RPPBFWSTXYQXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(pyrrolidin-1-yl)pyrazin-2-yl]boronic acid
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyrazin-2-ylboronic acid
• Synonyms: 6-(PYRROLIDIN-1-YL)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.699976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0004812
• LogD (pH = 7.4): 0.827306
• Log P: 1.0032
• Molar Refractivity: 48.8863 cm^3
• Polarizability: 19.552792 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%