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

• ChemBase ID: 807373
• Molecular Formular: C9H15BN4O2
• Molecular Mass: 222.052
• Monoisotopic Mass: 222.12880614
• SMILES: B(O)(O)c1cnc(nc1)N1CCN(CC1)C
• Canonical SMILES: OB(c1cnc(nc1)N1CCN(CC1)C)O
• InChI: InChI=1S/C9H15BN4O2/c1-13-2-4-14(5-3-13)9-11-6-8(7-12-9)10(15)16/h6-7,15-16H,2-5H2,1H3
• InChIKey: FEYYRRPONOKNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyrimidin-5-ylboronic acid
• Synonyms: 2-(4-METHYLPIPERAZINO)PYRIMIDINE-5-BORONIC ACID

Database IDs

• CAS Number: 1256355-29-9

CALCULATED PROPERTIES

• Acid pKa: 8.421549
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.417452
• LogD (pH = 7.4): 0.012652147
• Log P: 0.04786424
• Molar Refractivity: 57.6925 cm^3
• Polarizability: 22.91416 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%