[6-(4-methylpiperazin-1-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 804261
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: B(O)(O)c1cnc(cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)B(O)O
• InChI: InChI=1S/C10H16BN3O2/c1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/h2-3,8,15-16H,4-7H2,1H3
• InChIKey: YGZOCDXCJWHNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-methylpiperazin-1-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)pyridin-3-ylboronic acid
• Synonyms: [6-(4-METHYLPIPERAZIN-1-YL)PYRIDIN-3-YL]BORONIC ACID

Database IDs

• CAS Number: 936353-84-3

CALCULATED PROPERTIES

• Acid pKa: 8.750953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.844232
• LogD (pH = 7.4): 0.7594765
• Log P: 0.91626275
• Molar Refractivity: 59.2388 cm^3
• Polarizability: 23.78312 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%