[3-(3,5-dioxa-2-thia-4,6-diazaheptan-1-yl)phenyl]boronic acid

• ChemBase ID: 298389
• Molecular Formular: C8H13BN2O4S
• Molecular Mass: 244.07582
• Monoisotopic Mass: 244.06890831
• SMILES: B(c1cccc(c1)CSONONC)(O)O
• Canonical SMILES: CNONOSCc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H13BN2O4S/c1-10-14-11-15-16-6-7-3-2-4-8(5-7)9(12)13/h2-5,10-13H,6H2,1H3
• InChIKey: GYKQFBFWVYMYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dioxa-2-thia-4,6-diazaheptan-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(3,5-dioxa-2-thia-4,6-diazaheptan-1-yl)phenylboronic acid
• Synonyms: 3-(Dimethylsulfamoylamino)benzeneboronic acid; 3-(二甲基氨磺酰基胺基)苯硼酸

Database IDs

• CAS Number: 277295-50-8
• MDL Number: MFCD08235107
• PubChem SID: 180683920
• PubChem CID: 57416986

CALCULATED PROPERTIES

• Acid pKa: 8.733382
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.358753
• LogD (pH = 7.4): 2.3599348
• Log P: 2.3798
• Molar Refractivity: 78.9308 cm^3
• Polarizability: 24.781055 Å^3
• Polar Surface Area: 82.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132°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: 98%