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874289-15-3 molecular structure
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[3-fluoro-4-(propylcarbamoyl)phenyl]boronic acid

ChemBase ID: 99549
Molecular Formular: C10H13BFNO3
Molecular Mass: 225.0245232
Monoisotopic Mass: 225.0972519
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)F)C(=O)NCCC)(O)O
Canonical SMILES:
CCCNC(=O)c1ccc(cc1F)B(O)O
InChI:
InChI=1S/C10H13BFNO3/c1-2-5-13-10(14)8-4-3-7(11(15)16)6-9(8)12/h3-4,6,15-16H,2,5H2,1H3,(H,13,14)
InChIKey:
ZAQISMKPCBHVHR-UHFFFAOYSA-N

Cite this record

CBID:99549 http://www.chembase.cn/molecule-99549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-4-(propylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-4-(propylcarbamoyl)phenylboronic acid
Synonyms
N-Propyl 4-borono-2-fluorobenzamide
3-Fluoro-4-(propylcarbamoyl)benzeneboronic acid 98%
3-Fluoro-4-(n-propylcarbamoyl)phenylboronic acid
3-Fluoro-4-(n-propylcarbamoyl)benzeneboronic acid
(3-Fluoro-4-(propylcarbamoyl)phenyl)boronic acid
3-氟-4-(正丙基甲酰胺基)苯硼酸
CAS Number
874289-15-3
MDL Number
MFCD09258737
PubChem SID
162085812
PubChem CID
44717676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.4698  H Acceptors
H Donor LogD (pH = 5.5) 1.4875371 
LogD (pH = 7.4) 1.4526927  Log P 1.488 
Molar Refractivity 54.0676 cm3 Polarizability 21.62164 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
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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