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

• ChemBase ID: 298181
• Molecular Formular: C13H19BN2O4
• Molecular Mass: 278.11196
• Monoisotopic Mass: 278.1437875
• SMILES: B(c1ccc(cc1)C(=O)N1CCN(CC1)O)(O)O.C=C
• Canonical SMILES: ON1CCN(CC1)C(=O)c1ccc(cc1)B(O)O.C=C
• InChI: InChI=1S/C11H15BN2O4.C2H4/c15-11(13-5-7-14(18)8-6-13)9-1-3-10(4-2-9)12(16)17;1-2/h1-4,16-18H,5-8H2;1-2H2
• InChIKey: WHNNMTKPZKGNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-hydroxypiperazine-1-carbonyl)phenyl]boronic acid; ethene
• IUPAC Traditional name: 4-(4-hydroxypiperazine-1-carbonyl)phenylboronic acid; ethylene
• Synonyms: 4-[4-(2-Hydroxyethyl)-1-piperazinylcarbonyl]benzeneboronic acid; 4-[4-(2-羟乙基)-1-哌嗪基羰基]苯硼酸

Database IDs

• CAS Number: 913835-44-6
• MDL Number: MFCD09027218
• PubChem SID: 180683712
• PubChem CID: 73995377

CALCULATED PROPERTIES

• Acid pKa: 8.594065
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3200561
• LogD (pH = 7.4): -0.34648547
• Log P: -0.3197
• Molar Refractivity: 61.9953 cm^3
• Polarizability: 25.188541 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

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%