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874289-43-7 molecular structure
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[2-fluoro-5-(piperidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 96898
Molecular Formular: C12H15BFNO3
Molecular Mass: 251.0618032
Monoisotopic Mass: 251.11290197
SMILES and InChIs

SMILES:
B(c1cc(ccc1F)C(=O)N1CCCCC1)(O)O
Canonical SMILES:
O=C(c1ccc(c(c1)B(O)O)F)N1CCCCC1
InChI:
InChI=1S/C12H15BFNO3/c14-11-5-4-9(8-10(11)13(17)18)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
InChIKey:
PBARTZZYZFNCJU-UHFFFAOYSA-N

Cite this record

CBID:96898 http://www.chembase.cn/molecule-96898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-fluoro-5-(piperidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
2-fluoro-5-(piperidine-1-carbonyl)phenylboronic acid
Synonyms
2-Fluoro-5-(piperidin-1-ylcarbonyl)benzeneboronic acid 97%
2-Fluoro-5-(1-piperidinylcarbonyl)benzeneboronic acid
(2-Fluoro-5-(piperidine-1-carbonyl)phenyl)boronic acid
2-氟-5-(1-哌啶基羰基)苯硼酸
CAS Number
874289-43-7
MDL Number
MFCD08436068
PubChem SID
162083542
PubChem CID
44717473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.055912  H Acceptors
H Donor LogD (pH = 5.5) 1.6441007 
LogD (pH = 7.4) 1.5590285  Log P 1.6453 
Molar Refractivity 61.8337 cm3 Polarizability 24.563154 Å3
Polar Surface Area 60.77 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
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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