[4-(5-oxopyrazolidin-3-yl)phenyl]boronic acid

• ChemBase ID: 92741
• Molecular Formular: C9H11BN2O3
• Molecular Mass: 206.00624
• Monoisotopic Mass: 206.08627262
• SMILES: N1NC(=O)CC1c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C1NNC(=O)C1)O
• InChI: InChI=1S/C9H11BN2O3/c13-9-5-8(11-12-9)6-1-3-7(4-2-6)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)
• InChIKey: INZPXASHKGKJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-oxopyrazolidin-3-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(5-oxopyrazolidin-3-yl)phenylboronic acid
• Synonyms: 4-(5-Oxopyrazolidin-3-yl)benzeneboronic acid 96%; 5-(4-Boronophenyl)pyrazolidin-3-one; 4-(5-Oxo-3-pyrazolidinyl)benzeneboronic acid; 4-(5-羰基-3-吡唑烷基)苯硼酸

Database IDs

• CAS Number: 874290-64-9
• MDL Number: MFCD08235074
• PubChem SID: 162079439
• PubChem CID: 44119849

CALCULATED PROPERTIES

• Acid pKa: 8.741431
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.5316215
• LogD (pH = 7.4): 0.5131613
• Log P: 0.5324
• Molar Refractivity: 60.2461 cm^3
• Polarizability: 20.978504 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C; 187-189°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 96%