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

• ChemBase ID: 88282
• Molecular Formular: C11H14BNO3S
• Molecular Mass: 251.10976
• Monoisotopic Mass: 251.07874471
• SMILES: B(c1cc(ccc1)C(=O)N1CCSCC1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)N1CCSCC1
• InChI: InChI=1S/C11H14BNO3S/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: KBUOGQLZRICCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(thiomorpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(thiomorpholine-4-carbonyl)phenylboronic acid
• Synonyms: 3-(1,4-Thiazinan-4-ylcarbonyl)benzeneboronic acid; 4-(3-Boronobenzoyl)thiomorpholine; 3-(Thiomorpholin-4-ylcarbonyl)benzeneboronic acid 98%; [3-(THIOMORPHOLINE-4-CARBONYL)PHENYL]BORONIC ACID; (3-(Thiomorpholine-4-carbonyl)phenyl)boronic acid; 3-(4-Thiomorpholinylcarbonyl)benzeneboronic acid; 3-(4-硫代吗啉基羰基)苯硼酸

Database IDs

• CAS Number: 850567-37-2
• MDL Number: MFCD06659887
• PubChem SID: 162075259
• PubChem CID: 44119535

CALCULATED PROPERTIES

• Acid pKa: 8.6077795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.024263
• LogD (pH = 7.4): 0.9986235
• Log P: 1.0246
• Molar Refractivity: 64.8354 cm^3
• Polarizability: 26.075342 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-126°C; 120-126°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: 98%