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913835-28-6 molecular structure
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[3-(cyclopropylsulfamoyl)phenyl]boronic acid

ChemBase ID: 87599
Molecular Formular: C9H12BNO4S
Molecular Mass: 241.07188
Monoisotopic Mass: 241.05800927
SMILES and InChIs

SMILES:
B(c1cc(ccc1)S(=O)(=O)NC1CC1)(O)O
Canonical SMILES:
OB(c1cccc(c1)S(=O)(=O)NC1CC1)O
InChI:
InChI=1S/C9H12BNO4S/c12-10(13)7-2-1-3-9(6-7)16(14,15)11-8-4-5-8/h1-3,6,8,11-13H,4-5H2
InChIKey:
WIZSPBQIRRAOMO-UHFFFAOYSA-N

Cite this record

CBID:87599 http://www.chembase.cn/molecule-87599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(cyclopropylsulfamoyl)phenyl]boronic acid
IUPAC Traditional name
3-(cyclopropylsulfamoyl)phenylboronic acid
Synonyms
3-(N-Cyclopropylsulphamoyl)benzeneboronic acid 98%
3-(Cyclopropylsulfamoyl)benzeneboronic acid
(3-(N-Cyclopropylsulfamoyl)phenyl)boronic acid
3-(环丙基氨磺酰基)苯硼酸
CAS Number
913835-28-6
MDL Number
MFCD08436035
PubChem SID
162074639
PubChem CID
44119335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.49409  H Acceptors
H Donor LogD (pH = 5.5) 0.9152635 
LogD (pH = 7.4) 0.8822802  Log P 0.9157 
Molar Refractivity 54.8693 cm3 Polarizability 23.654308 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
126-128°C expand Show data source
126-128°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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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