[6-(4-methylpiperazin-1-yl)pyridin-2-yl]boronic acid

• ChemBase ID: 804115
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: B(O)(O)c1nc(ccc1)N1CCN(CC1)C
• Canonical SMILES: OB(c1cccc(n1)N1CCN(CC1)C)O
• InChI: InChI=1S/C10H16BN3O2/c1-13-5-7-14(8-6-13)10-4-2-3-9(12-10)11(15)16/h2-4,15-16H,5-8H2,1H3
• InChIKey: RBELAUNQZAKKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-methylpiperazin-1-yl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)pyridin-2-ylboronic acid
• Synonyms: 6-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.150169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18269002
• LogD (pH = 7.4): 1.3644539
• Log P: 1.4019432
• Molar Refractivity: 59.5523 cm^3
• Polarizability: 23.78812 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%