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380430-57-9 molecular structure
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(4-methanesulfonamidophenyl)boronic acid

ChemBase ID: 71330
Molecular Formular: C7H10BNO4S
Molecular Mass: 215.0346
Monoisotopic Mass: 215.04235921
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1ccc(B(O)O)cc1)C
Canonical SMILES:
OB(c1ccc(cc1)NS(=O)(=O)C)O
InChI:
InChI=1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
InChIKey:
NDVJJEADFLTFCD-UHFFFAOYSA-N

Cite this record

CBID:71330 http://www.chembase.cn/molecule-71330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methanesulfonamidophenyl)boronic acid
IUPAC Traditional name
4-methanesulfonamidophenylboronic acid
Synonyms
4-(Methylsulfonylamino)phenylboronic acid
4-Methanesulfonylaminophenylboronic acid
4-[(Methylsulphonyl)amino]benzeneboronic acid 95%
4-(METHANESULFONYLAMINO)PHENYLBORONIC ACID
4-(Methylsulfonylamino)benzeneboronic acid
4-(Dihydroxyboryl)-N-(methylsulfonyl)phenylamine
4-Methylsulfonylaminophenylboronic acid
[4-[(Methanesulfonyl)amino]phenyl]boronic acid
4-(Methanesulfonylamino)phenylboronic acid
N-4-Methanesulfonamidephenylboronic acid
4-(甲基磺酰氨基)苯硼酸
4-(甲磺酰胺基)苯硼酸
4-甲基磺酰氨基苯基硼酸
CAS Number
380430-57-9
MDL Number
MFCD02179473
PubChem SID
162036920
PubChem CID
2773537

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.39608  H Acceptors
H Donor LogD (pH = 5.5) 0.14577706 
LogD (pH = 7.4) 0.10569501  Log P 0.1463 
Molar Refractivity 47.2867 cm3 Polarizability 20.740416 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
148-154°C expand Show data source
148-154°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
≥95% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H10BNO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 718181 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Potent and selective inhibitors of IKK-β1
• Inhibitors for treatment of osteoporosis2
• Inhibitors of human farnesyl pyrophosphate synthase3
• Suzuki-type Pd(0) coupling reactions in the synthesis of 2-arylpurines as Cdk inhibitors4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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