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874219-47-3 molecular structure
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[5-(tert-butylsulfamoyl)-2-methylphenyl]boronic acid

ChemBase ID: 92657
Molecular Formular: C11H18BNO4S
Molecular Mass: 271.14092
Monoisotopic Mass: 271.10495946
SMILES and InChIs

SMILES:
B(c1c(ccc(c1)S(=O)(=O)NC(C)(C)C)C)(O)O
Canonical SMILES:
OB(c1cc(ccc1C)S(=O)(=O)NC(C)(C)C)O
InChI:
InChI=1S/C11H18BNO4S/c1-8-5-6-9(7-10(8)12(14)15)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3
InChIKey:
PDKNOWSWRNUQHQ-UHFFFAOYSA-N

Cite this record

CBID:92657 http://www.chembase.cn/molecule-92657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(tert-butylsulfamoyl)-2-methylphenyl]boronic acid
IUPAC Traditional name
5-(tert-butylsulfamoyl)-2-methylphenylboronic acid
Synonyms
(5-(N-(tert-Butyl)sulfamoyl)-2-methylphenyl)boronic acid
N-tert-Butyl 3-borono-4-methylbenzenesulfonamide
5-tert-Butylsulfamoyl-2-methylphenylboronic acid
5-tert-Butylsulfamoyl-2-methylbenzeneboronic acid
5-(N-tert-Butylsulphamoyl)-2-methylbenzeneboronic acid 95%
5-叔丁基磺酰胺基-2-甲基苯硼酸
CAS Number
874219-47-3
MDL Number
MFCD08235063
PubChem SID
162079355
PubChem CID
44119818

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.569079  H Acceptors
H Donor LogD (pH = 5.5) 1.8201324 
LogD (pH = 7.4) 1.7922031  Log P 1.8205 
Molar Refractivity 66.5049 cm3 Polarizability 27.960669 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-145°C expand Show data source
142-145°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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