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

• ChemBase ID: 92709
• Molecular Formular: C12H15BN2O5
• Molecular Mass: 278.0689
• Monoisotopic Mass: 278.10740199
• SMILES: B(c1cc(cc(c1)C(=O)N1CCCCC1)[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1)O
• InChI: InChI=1S/C12H15BN2O5/c16-12(14-4-2-1-3-5-14)9-6-10(13(17)18)8-11(7-9)15(19)20/h6-8,17-18H,1-5H2
• InChIKey: LJDOEGHKIBCVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-nitro-5-(piperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-nitro-5-(piperidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-Nitro-5-(piperidin-1-ylcarbonyl)benzeneboronic acid 98%; 3-Nitro-5-(1-piperidinylcarbonyl)benzeneboronic acid; 3-硝基-5-(1-哌啶基羰基)苯硼酸

Database IDs

• CAS Number: 871332-78-4
• MDL Number: MFCD07783871
• PubChem SID: 162079407
• PubChem CID: 44119841

CALCULATED PROPERTIES

• Acid pKa: 8.241729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4586178
• LogD (pH = 7.4): 1.4012748
• Log P: 1.4594
• Molar Refractivity: 67.9378 cm^3
• Polarizability: 26.797014 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184°C; 180-184°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%