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

• ChemBase ID: 90227
• Molecular Formular: C13H20BClN2O4
• Molecular Mass: 314.5729
• Monoisotopic Mass: 314.12046521
• SMILES: B(c1ccc(cc1)C(=O)N1CCN(CC1)CCO)(O)O.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1ccc(cc1)B(O)O.Cl
• InChI: InChI=1S/C13H19BN2O4.ClH/c17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20;/h1-4,17,19-20H,5-10H2;1H
• InChIKey: VZGUMMZRYDMYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913835-44-6
• MDL Number: MFCD09027218
• PubChem SID: 162077064
• PubChem CID: 44119570

CALCULATED PROPERTIES

• Acid pKa: 8.598992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3369569
• LogD (pH = 7.4): -0.25567147
• Log P: -0.1579
• Molar Refractivity: 71.8177 cm^3
• Polarizability: 28.855413 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: Irritant