(pyrazin-2-yl)boronic acid

• ChemBase ID: 806175
• Molecular Formular: C4H5BN2O2
• Molecular Mass: 123.9057
• Monoisotopic Mass: 124.04440781
• SMILES: B(O)(O)c1cnccn1
• Canonical SMILES: OB(c1nccnc1)O
• InChI: InChI=1S/C4H5BN2O2/c8-5(9)4-3-6-1-2-7-4/h1-3,8-9H
• InChIKey: CUMQALGFPKMFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrazin-2-yl)boronic acid
• IUPAC Traditional name: pyrazin-2-ylboronic acid
• Synonyms: PYRAZINE-2-BORONIC ACID

Database IDs

• CAS Number: 762263-64-9

CALCULATED PROPERTIES

• Acid pKa: 7.660533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28837493
• LogD (pH = 7.4): -0.47485968
• Log P: -0.2854
• Molar Refractivity: 26.6032 cm^3
• Polarizability: 11.787579 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%