[2-methyl-5-(morpholine-4-sulfonyl)phenyl]boronic acid

• ChemBase ID: 88779
• Molecular Formular: C11H16BNO5S
• Molecular Mass: 285.12444
• Monoisotopic Mass: 285.08422402
• SMILES: B(c1cc(ccc1C)S(=O)(=O)N1CCOCC1)(O)O
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)N1CCOCC1)O
• InChI: InChI=1S/C11H16BNO5S/c1-9-2-3-10(8-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8,14-15H,4-7H2,1H3
• InChIKey: IGDNJOSXZREONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-5-(morpholine-4-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-5-(morpholine-4-sulfonyl)phenylboronic acid
• Synonyms: 4-(3-Borono-4-methylbenzenesulphonyl)morpholine; 2-Methyl-5-(morpholin-4-ylsulphonyl)benzeneboronic acid 98%; 2-METHYL-5-(N-MORPHOLINYLSULFONYL)PHENYLBORONIC ACID; (2-Methyl-5-(morpholinosulfonyl)phenyl)boronic acid; 2-Methyl-5-(4-morpholinylsulfonyl)benzeneboronic acid; 2-甲基-5-(4-吗啉基磺酰基)苯硼酸

Database IDs

• CAS Number: 871329-74-7
• MDL Number: MFCD07363761
• PubChem SID: 162075686
• PubChem CID: 44119554

CALCULATED PROPERTIES

• Acid pKa: 8.579479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89024043
• LogD (pH = 7.4): 0.8629283
• Log P: 0.8906
• Molar Refractivity: 66.6705 cm^3
• Polarizability: 27.97393 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C; 136-140°C

Safety Information

• Storage Warning: Harmful/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%