{3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}boronic acid hydrochloride

• ChemBase ID: 87688
• Molecular Formular: C13H20BClN2O4
• Molecular Mass: 314.5729
• Monoisotopic Mass: 314.12046521
• SMILES: B(c1cc(ccc1)C(=O)N1CCN(CC1)CCO)(O)O.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cccc(c1)B(O)O.Cl
• InChI: InChI=1S/C13H19BN2O4.ClH/c17-9-8-15-4-6-16(7-5-15)13(18)11-2-1-3-12(10-11)14(19)20;/h1-3,10,17,19-20H,4-9H2;1H
• InChIKey: RDZDATLSEKCDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}boronic acid hydrochloride
• IUPAC Traditional name: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenylboronic acid hydrochloride
• Synonyms: 3-{[4-(2-Hydroxyethyl)piperazin-1-yl]carbonyl}benzeneboronic acid hydrochloride 97%; (3-(4-(2-Hydroxyethyl)piperazine-1-carbonyl)phenyl)boronic acid hydrochloride

Database IDs

• CAS Number: 957060-95-6
• MDL Number: MFCD09027253
• PubChem SID: 162074728
• PubChem CID: 44119389

CALCULATED PROPERTIES

• Acid pKa: 8.612232
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3144568
• LogD (pH = 7.4): -0.25129622
• Log P: -0.1579
• Molar Refractivity: 71.8177 cm^3
• Polarizability: 28.854614 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%