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

• ChemBase ID: 89976
• Molecular Formular: C10H14BNO5S
• Molecular Mass: 271.09786
• Monoisotopic Mass: 271.06857395
• SMILES: S(=O)(=O)(c1cccc(c1)B(O)O)N1CCOCC1
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N1CCOCC1)O
• InChI: InChI=1S/C10H14BNO5S/c13-11(14)9-2-1-3-10(8-9)18(15,16)12-4-6-17-7-5-12/h1-3,8,13-14H,4-7H2
• InChIKey: HIKVVOUXXNJGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholine-4-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)phenylboronic acid
• Synonyms: 4-[(3-Boronophenyl)sulphonyl]morpholine; 3-(Morpholin-4-ylsulphonyl)benzeneboronic acid 96%; 3-(MORPHOLIN-4-YLSULPHONYL)BENZENEBORONIC ACID; 3-(4-Morpholinylsulfonyl)benzeneboronic acid; 3-(4-吗啉基磺酰基)苯硼酸

Database IDs

• CAS Number: 871329-60-1
• MDL Number: MFCD07363748
• PubChem SID: 162076831
• PubChem CID: 44119633

CALCULATED PROPERTIES

• Acid pKa: 8.509567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4229777
• LogD (pH = 7.4): 0.39107114
• Log P: 0.4234
• Molar Refractivity: 61.6293 cm^3
• Polarizability: 26.219017 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C; 144-148°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: 96%; 98%