{4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl}boronic acid hydrochloride

• ChemBase ID: 291579
• Molecular Formular: C12H19BClN3O3
• Molecular Mass: 299.56156
• Monoisotopic Mass: 299.12079956
• SMILES: O=C(c1ccc(B(O)O)cc1)NN1CCN(C)CC1.Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NN1CCN(CC1)C)O.Cl
• InChI: InChI=1S/C12H18BN3O3.ClH/c1-15-6-8-16(9-7-15)14-12(17)10-2-4-11(5-3-10)13(18)19;/h2-5,18-19H,6-9H2,1H3,(H,14,17);1H
• InChIKey: DPTCRDJSYQTDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl}boronic acid hydrochloride
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)carbamoyl]phenylboronic acid hydrochloride
• Synonyms: (4-((4-Methylpiperazin-1-yl)carbamoyl)phenyl)boronic acid hydrochloride

Database IDs

• CAS Number: 913835-43-5
• MDL Number: MFCD09027217
• PubChem SID: 180677110
• PubChem CID: 56844274

CALCULATED PROPERTIES

• Acid pKa: 8.602832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6193248
• LogD (pH = 7.4): -0.08528843
• Log P: 0.022825124
• Molar Refractivity: 68.8254 cm^3
• Polarizability: 27.806208 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%