[2-(morpholine-4-carbonyl)phenyl]boronic acid

• ChemBase ID: 92672
• Molecular Formular: C11H14BNO4
• Molecular Mass: 235.04416
• Monoisotopic Mass: 235.10158833
• SMILES: B(c1c(cccc1)C(=O)N1CCOCC1)(O)O
• Canonical SMILES: O=C(c1ccccc1B(O)O)N1CCOCC1
• InChI: InChI=1S/C11H14BNO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4,15-16H,5-8H2
• InChIKey: DUXSLRIREWOQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: 2-(4-Morpholinylcarbonyl)benzeneboronic acid; (2-(Morpholine-4-carbonyl)phenyl)boronic acid; 2-(Morpholin-4-ylcarbonyl)benzeneboronic acid 95%; 2-(4-吗啉基羰基)苯硼酸

Database IDs

• CAS Number: 874219-17-7
• MDL Number: MFCD08235036
• PubChem SID: 162079370
• PubChem CID: 44119824

CALCULATED PROPERTIES

• Acid pKa: 8.322849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44065097
• LogD (pH = 7.4): 0.39254266
• Log P: 0.4413
• Molar Refractivity: 58.5498 cm^3
• Polarizability: 23.730385 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C; 150-152°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: 95%; 95+%