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

• ChemBase ID: 299083
• Molecular Formular: C11H13BClNO4
• Molecular Mass: 269.48922
• Monoisotopic Mass: 269.06261598
• SMILES: B(c1ccc(cc1Cl)C(=O)N1CCOCC1)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)B(O)O)N1CCOCC1
• InChI: InChI=1S/C11H13BClNO4/c13-10-7-8(1-2-9(10)12(16)17)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
• InChIKey: OQKJPQSIYRSBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: 2-Chloro-4-(4-morpholinylcarbonyl)phenylboronic acid; 2-Chloro-4-(4-morpholinylcarbonyl)benzeneboronic acid; 2-氯-4-(4-吗啉己甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD22125139
• PubChem SID: 180684614
• PubChem CID: 73996122

CALCULATED PROPERTIES

• Acid pKa: 8.258383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9585472
• LogD (pH = 7.4): 0.9032201
• Log P: 0.9593
• Molar Refractivity: 63.3546 cm^3
• Polarizability: 25.666483 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%