[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]boronic acid

• ChemBase ID: 804144
• Molecular Formular: C9H15BN4O2
• Molecular Mass: 222.052
• Monoisotopic Mass: 222.12880614
• SMILES: B(O)(O)c1cnc(cn1)N1CCN(CC1)C
• Canonical SMILES: OB(c1ncc(nc1)N1CCN(CC1)C)O
• InChI: InChI=1S/C9H15BN4O2/c1-13-2-4-14(5-3-13)9-7-11-8(6-12-9)10(15)16/h6-7,15-16H,2-5H2,1H3
• InChIKey: WNVKRDRUIAPCON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methylpiperazin-1-yl)pyrazin-2-yl]boronic acid
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)pyrazin-2-ylboronic acid
• Synonyms: 5-(4-METHYLPIPERAZIN-1-YL)PYRAZINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.077541
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2390273
• LogD (pH = 7.4): 0.16794363
• Log P: 0.12030707
• Molar Refractivity: 57.3954 cm^3
• Polarizability: 22.915066 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%