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

• ChemBase ID: 298416
• Molecular Formular: C11H16BNO6S
• Molecular Mass: 301.12384
• Monoisotopic Mass: 301.07913864
• SMILES: B(c1ccc(c(c1)S(=O)(=O)N1CCOCC1)CO)(O)O
• Canonical SMILES: OCc1ccc(cc1S(=O)(=O)N1CCOCC1)B(O)O
• InChI: InChI=1S/C11H16BNO6S/c14-8-9-1-2-10(12(15)16)7-11(9)20(17,18)13-3-5-19-6-4-13/h1-2,7,14-16H,3-6,8H2
• InChIKey: MOUDWWUZSDFONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)-3-(morpholine-4-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(hydroxymethyl)-3-(morpholine-4-sulfonyl)phenylboronic acid
• Synonyms: 4-Methoxy-3-(4-morpholinylsulfonyl)benzeneboronic acid; 4-甲氧基-3-(4-吗啉基磺酰基)苯硼酸

Database IDs

• CAS Number: 871333-02-7
• MDL Number: MFCD08056366
• PubChem SID: 180683947
• PubChem CID: 73995571

CALCULATED PROPERTIES

• Acid pKa: 8.497711
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.412334
• LogD (pH = 7.4): -0.44509026
• Log P: -0.4119
• Molar Refractivity: 68.4452 cm^3
• Polarizability: 28.712833 Å^3
• Polar Surface Area: 107.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-276°C

Safety Information

• 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: 95%