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

• ChemBase ID: 64726
• Molecular Formular: C11H14BNO4
• Molecular Mass: 235.04416
• Monoisotopic Mass: 235.10158833
• SMILES: C(=O)(N1CCOCC1)c1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N1CCOCC1)O
• InChI: InChI=1S/C11H14BNO4/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2
• InChIKey: KMNLIQJXZPBCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: 4-(Morpholine-4-carbonyl)phenylboronic acid; 4-(4-Boronobenzoyl)morpholine; (4-Boronophenyl)(morpholin-4-yl)methanone; 4-[(Morpholin-4-yl)carbonyl]benzeneboronic acid; 4-(Morpholinocarbonyl)phenyl boronic acid; 4-(4-Morpholinylcarbonyl)benzeneboronic acid; 4-(4-吗啉基羰基)苯硼酸

Database IDs

• CAS Number: 389621-84-5
• MDL Number: MFCD03411952
• PubChem SID: 162030465
• PubChem CID: 2773546

CALCULATED PROPERTIES

• Acid pKa: 8.593768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44095203
• LogD (pH = 7.4): 0.41449693
• Log P: 0.4413
• Molar Refractivity: 58.5498 cm^3
• Polarizability: 23.728968 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-132°C; 126-132°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 97%; 98%