[6-(piperazin-1-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 290688
• Molecular Formular: C9H14BN3O2
• Molecular Mass: 207.03736
• Monoisotopic Mass: 207.1179071
• SMILES: OB(c1ccc(N2CCNCC2)nc1)O
• Canonical SMILES: OB(c1ccc(nc1)N1CCNCC1)O
• InChI: InChI=1S/C9H14BN3O2/c14-10(15)8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11,14-15H,3-6H2
• InChIKey: JICCVPKLABRNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(piperazin-1-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(piperazin-1-yl)pyridin-3-ylboronic acid
• Synonyms: (6-(Piperazin-1-yl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1003043-67-1
• PubChem SID: 180676219
• PubChem CID: 54758833

CALCULATED PROPERTIES

• Acid pKa: 8.424146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3585093
• LogD (pH = 7.4): -0.6466625
• Log P: 0.08756238
• Molar Refractivity: 53.9441 cm^3
• Polarizability: 21.944622 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%