[3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 92710
• Molecular Formular: C11H13BN2O5
• Molecular Mass: 264.04232
• Monoisotopic Mass: 264.09175193
• SMILES: N1(CCCC1)C(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCCC1)O
• InChI: InChI=1S/C11H13BN2O5/c15-11(13-3-1-2-4-13)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,1-4H2
• InChIKey: DAQRBZSNRHKVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-nitro-5-(pyrrolidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-Nitro-5-(1-pyrrolidinylcarbonyl)benzeneboronic acid; 3-Nitro-5-(pyrrolidin-1-ylcarbonyl)benzeneboronic acid 98%; 3-硝基-5-(1-吡咯烷基羰基)苯硼酸

Database IDs

• CAS Number: 871332-81-9
• MDL Number: MFCD07783873
• PubChem SID: 162079408
• PubChem CID: 44119842

CALCULATED PROPERTIES

• Acid pKa: 8.241729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0623177
• LogD (pH = 7.4): 1.0049747
• Log P: 1.0631
• Molar Refractivity: 63.3368 cm^3
• Polarizability: 24.97293 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C; 181-183°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: 98%