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

• ChemBase ID: 88181
• Molecular Formular: C11H14BNO4
• Molecular Mass: 235.04416
• Monoisotopic Mass: 235.10158833
• SMILES: B(c1cc(ccc1)C(=O)N1CCOCC1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)N1CCOCC1
• InChI: InChI=1S/C11H14BNO4/c14-11(13-4-6-17-7-5-13)9-2-1-3-10(8-9)12(15)16/h1-3,8,15-16H,4-7H2
• InChIKey: DRZFURCXDFRZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: N-Morpholinyl 3-boronobenzamide; 3-(Morpholine-4-carbonyl)benzeneboronic acid 96%; 3-(MORPHOLINE-4-CARBONYL)PHENYLBORONIC ACID; 3-(4-Morpholinylcarbonyl)benzeneboronic acid; 3-(4-吗啉基羰基)苯硼酸

Database IDs

• CAS Number: 723281-55-8
• MDL Number: MFCD04115687
• PubChem SID: 162075204
• PubChem CID: 3602916

CALCULATED PROPERTIES

• Acid pKa: 8.607682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44096297
• LogD (pH = 7.4): 0.41531783
• Log P: 0.4413
• Molar Refractivity: 58.5498 cm^3
• Polarizability: 23.728176 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-130°C; 124-130°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%