(6-methylpyrazin-2-yl)boronic acid

• ChemBase ID: 804160
• Molecular Formular: C5H7BN2O2
• Molecular Mass: 137.93228
• Monoisotopic Mass: 138.06005787
• SMILES: B(O)(O)c1cncc(n1)C
• Canonical SMILES: OB(c1cncc(n1)C)O
• InChI: InChI=1S/C5H7BN2O2/c1-4-2-7-3-5(8-4)6(9)10/h2-3,9-10H,1H3
• InChIKey: YHYWHUPXWBGFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylpyrazin-2-yl)boronic acid
• IUPAC Traditional name: 6-methylpyrazin-2-ylboronic acid
• Synonyms: 6-METHYLPYRAZINE-2-BORONIC ACID

Database IDs

• CAS Number: 1309981-13-2

CALCULATED PROPERTIES

• Acid pKa: 7.6935334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.117558025
• LogD (pH = 7.4): -0.29285032
• Log P: -0.1148
• Molar Refractivity: 31.1947 cm^3
• Polarizability: 13.543119 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%