[5-(4-methylpiperazin-1-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 797174
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: B(O)(O)c1cncc(c1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cncc(c1)B(O)O
• InChI: InChI=1S/C10H16BN3O2/c1-13-2-4-14(5-3-13)10-6-9(11(15)16)7-12-8-10/h6-8,15-16H,2-5H2,1H3
• InChIKey: FJDRTVXGKCZBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methylpiperazin-1-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)pyridin-3-ylboronic acid
• Synonyms: (5-(4-Methylpiperazin-1-yl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1286778-37-7

CALCULATED PROPERTIES

• Acid pKa: 8.453312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5982045
• LogD (pH = 7.4): 0.0076462845
• Log P: 0.13468507
• Molar Refractivity: 58.9253 cm^3
• Polarizability: 23.78398 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%