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957034-65-0 molecular structure
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[3-chloro-4-(cyclohexylcarbamoyl)phenyl]boronic acid

ChemBase ID: 75476
Molecular Formular: C13H17BClNO3
Molecular Mass: 281.54298
Monoisotopic Mass: 281.09900149
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)Cl)C(=O)NC1CCCCC1)(O)O
Canonical SMILES:
O=C(c1ccc(cc1Cl)B(O)O)NC1CCCCC1
InChI:
InChI=1S/C13H17BClNO3/c15-12-8-9(14(18)19)6-7-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)
InChIKey:
MRKODTKFSLUDTB-UHFFFAOYSA-N

Cite this record

CBID:75476 http://www.chembase.cn/molecule-75476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-chloro-4-(cyclohexylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
3-chloro-4-(cyclohexylcarbamoyl)phenylboronic acid
Synonyms
N-Cyclohexyl 4-borono-2-chlorobenzamide
3-Chloro-4-(cyclohexylcarbamoyl)benzeneboronic acid 96%
(3-Chloro-4-(cyclohexylcarbamoyl)phenyl)boronic acid
3-Chloro-4-(cyclohexylcarbamoyl)phenylboronic acid
3-Chloro-4-(cyclohexylcarbamoyl)benzeneboronic acid
3-氯-4-(环己基甲酰胺基)苯硼酸
CAS Number
957034-65-0
MDL Number
MFCD09475818
PubChem SID
162040394
PubChem CID
44118561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44118561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.519912  H Acceptors
H Donor LogD (pH = 5.5) 2.6400876 
LogD (pH = 7.4) 2.6089044  Log P 2.6405 
Molar Refractivity 70.3976 cm3 Polarizability 28.598877 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 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-P501 expand Show data source
Purity
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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