[3-(4-hydroxypiperazine-1-carbonyl)phenyl]boronic acid ethene hydrochloride

• ChemBase ID: 298341
• Molecular Formular: C13H20BClN2O4
• Molecular Mass: 314.5729
• Monoisotopic Mass: 314.12046521
• SMILES: B(c1cccc(c1)C(=O)N1CCN(CC1)O)(O)O.C=C.Cl
• Canonical SMILES: ON1CCN(CC1)C(=O)c1cccc(c1)B(O)O.C=C.Cl
• InChI: InChI=1S/C11H15BN2O4.C2H4.ClH/c15-11(13-4-6-14(18)7-5-13)9-2-1-3-10(8-9)12(16)17;1-2;/h1-3,8,16-18H,4-7H2;1-2H2;1H
• InChIKey: GQZFPSJTZAXXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-hydroxypiperazine-1-carbonyl)phenyl]boronic acid ethene hydrochloride
• IUPAC Traditional name: 3-(4-hydroxypiperazine-1-carbonyl)phenylboronic acid ethylene hydrochloride
• Synonyms: 3-[4-(2-Hydroxyethyl)-1-piperazinylcarbonyl]benzeneboronic acid hydrochloride; 3-[4-(2-羟基乙基)-1-哌啶基羰基]苯硼酸盐酸盐

Database IDs

• CAS Number: 957060-95-6
• MDL Number: MFCD09027253
• PubChem SID: 180683872
• PubChem CID: 73995510

CALCULATED PROPERTIES

• Acid pKa: 8.607744
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3200449
• LogD (pH = 7.4): -0.34567866
• Log P: -0.3197
• Molar Refractivity: 61.9953 cm^3
• Polarizability: 25.18775 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 97%