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913835-40-2 molecular structure
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{4-[(2,5-dimethylphenyl)carbamoyl]phenyl}boronic acid

ChemBase ID: 87959
Molecular Formular: C15H16BNO3
Molecular Mass: 269.10344
Monoisotopic Mass: 269.12232378
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)Nc1c(ccc(c1)C)C)(O)O
Canonical SMILES:
Cc1ccc(c(c1)NC(=O)c1ccc(cc1)B(O)O)C
InChI:
InChI=1S/C15H16BNO3/c1-10-3-4-11(2)14(9-10)17-15(18)12-5-7-13(8-6-12)16(19)20/h3-9,19-20H,1-2H3,(H,17,18)
InChIKey:
HCANATQAPBZHDY-UHFFFAOYSA-N

Cite this record

CBID:87959 http://www.chembase.cn/molecule-87959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(2,5-dimethylphenyl)carbamoyl]phenyl}boronic acid
IUPAC Traditional name
4-[(2,5-dimethylphenyl)carbamoyl]phenylboronic acid
Synonyms
4-Borono-N-(2,5-dimethylphenyl)benzamide
4-[(2,5-Dimethylphenyl)carbamoyl]benzeneboronic acid 96%
4-(2,5-Dimethylphenylaminocarbonyl)phenylboronic acid
4-(2,5-Dimethylphenylcarbamoyl)benzeneboronic acid
4-(2,5-二甲基苯基氨甲酰基)苯硼酸
CAS Number
913835-40-2
MDL Number
MFCD09027214
PubChem SID
162074999
PubChem CID
44119163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.54443  H Acceptors
H Donor LogD (pH = 5.5) 3.6297102 
LogD (pH = 7.4) 3.6001806  Log P 3.6301 
Molar Refractivity 76.2194 cm3 Polarizability 29.669352 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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