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874219-51-9 molecular structure
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[3-(benzylsulfamoyl)-4-methoxyphenyl]boronic acid

ChemBase ID: 92655
Molecular Formular: C14H16BNO5S
Molecular Mass: 321.15654
Monoisotopic Mass: 321.08422402
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)OC)S(=O)(=O)NCc1ccccc1)(O)O
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)NCc1ccccc1)B(O)O
InChI:
InChI=1S/C14H16BNO5S/c1-21-13-8-7-12(15(17)18)9-14(13)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16-18H,10H2,1H3
InChIKey:
QUPMMHPFKINRDE-UHFFFAOYSA-N

Cite this record

CBID:92655 http://www.chembase.cn/molecule-92655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(benzylsulfamoyl)-4-methoxyphenyl]boronic acid
IUPAC Traditional name
3-(benzylsulfamoyl)-4-methoxyphenylboronic acid
Synonyms
(3-(N-Benzylsulfamoyl)-4-methoxyphenyl)boronic acid
N-Benzyl 5-borono-2-methoxybenzenesulfonamide
3-Benzylsulfamoyl-4-methoxyphenylboronic acid
3-Benzylsulfamoyl-4-methoxybenzeneboronic acid
3-(N-Benzylsulphonamido)-4-methoxybenzeneboronic acid 93%
3-苄基磺酰胺基-4-甲氧基苯硼酸
CAS Number
874219-51-9
MDL Number
MFCD08235069
PubChem SID
162079353
PubChem CID
44119816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.580721  H Acceptors
H Donor LogD (pH = 5.5) 2.043045 
LogD (pH = 7.4) 2.0159678  Log P 2.0434 
Molar Refractivity 78.7339 cm3 Polarizability 32.782948 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-136°C expand Show data source
134-136°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
93% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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