(5-tert-butylpyrazin-2-yl)boronic acid

• ChemBase ID: 804157
• Molecular Formular: C8H13BN2O2
• Molecular Mass: 180.01202
• Monoisotopic Mass: 180.10700807
• SMILES: B(O)(O)c1cnc(cn1)C(C)(C)C
• Canonical SMILES: OB(c1ncc(nc1)C(C)(C)C)O
• InChI: InChI=1S/C8H13BN2O2/c1-8(2,3)6-4-11-7(5-10-6)9(12)13/h4-5,12-13H,1-3H3
• InChIKey: HXHJZEUPSRWCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butylpyrazin-2-yl)boronic acid
• IUPAC Traditional name: 5-tert-butylpyrazin-2-ylboronic acid
• Synonyms: 5-(TERT-BUTYL)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.780428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7386402
• LogD (pH = 7.4): 1.5902268
• Log P: 1.7409
• Molar Refractivity: 44.8971 cm^3
• Polarizability: 19.043097 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%