[4-(4-methylpiperazine-1-carbonyl)phenyl]boronic acid hydrochloride

• ChemBase ID: 90230
• Molecular Formular: C12H18BClN2O3
• Molecular Mass: 284.54692
• Monoisotopic Mass: 284.10990053
• SMILES: B(c1ccc(cc1)C(=O)N1CCN(CC1)C)(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N1CCN(CC1)C)O.Cl
• InChI: InChI=1S/C12H17BN2O3.ClH/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(5-3-10)13(17)18;/h2-5,17-18H,6-9H2,1H3;1H
• InChIKey: OUEWYSQRULKJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylpiperazine-1-carbonyl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 4-(4-methylpiperazine-1-carbonyl)phenylboronic acid hydrochloride
• Synonyms: N-4-Methylpiperazinyl 4-boronobenzamide hydrochloride; 4-[(4-Methylpiperazin-1-yl)carbonyl]benzeneboronic acid hydrochloride 95%; 4-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid hydrochloride; 4-(4-甲基-1-哌啶基羰基)苯硼酸盐酸盐

Database IDs

• CAS Number: 913835-43-5
• MDL Number: MFCD09027217
• PubChem SID: 162077067
• PubChem CID: 44119573

CALCULATED PROPERTIES

• Acid pKa: 8.601237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7491203
• LogD (pH = 7.4): 0.4581997
• Log P: 0.5852
• Molar Refractivity: 65.5254 cm^3
• Polarizability: 26.37643 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%