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

• ChemBase ID: 88284
• Molecular Formular: C11H14BNO3S
• Molecular Mass: 251.10976
• Monoisotopic Mass: 251.07874471
• SMILES: B(c1ccc(cc1)C(=O)N1CCSCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N1CCSCC1)O
• InChI: InChI=1S/C11H14BNO3S/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: YMJVTCLBGVZIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiomorpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(thiomorpholine-4-carbonyl)phenylboronic acid
• Synonyms: 4-(4-Boronobenzoyl)thiomorpholine; 4-(Thiomorpholin-4-ylcarbonyl)benzeneboronic acid 97%; 4-(4-Thiomorpholinylcarbonyl)benzeneboronic acid; (4-(Thiomorpholine-4-carbonyl)phenyl)boronic acid; 4-(THIOMORPHOLINE-4-CARBONYL)BENZENEBORONIC ACID; 4-(4-硫代吗啉羰基)苯硼酸

Database IDs

• CAS Number: 850568-28-4
• MDL Number: MFCD06659879
• PubChem SID: 162075261
• PubChem CID: 44119536

CALCULATED PROPERTIES

• Acid pKa: 8.594235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0242524
• LogD (pH = 7.4): 0.9978249
• Log P: 1.0246
• Molar Refractivity: 64.8354 cm^3
• Polarizability: 26.076147 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C; 140-142°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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: 97%; 98%