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874289-10-8 molecular structure
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[3-fluoro-4-(piperidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 96908
Molecular Formular: C12H15BFNO3
Molecular Mass: 251.0618032
Monoisotopic Mass: 251.11290197
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)F)C(=O)N1CCCCC1)(O)O
Canonical SMILES:
Fc1cc(ccc1C(=O)N1CCCCC1)B(O)O
InChI:
InChI=1S/C12H15BFNO3/c14-11-8-9(13(17)18)4-5-10(11)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
InChIKey:
JEKPNGZOEOPRSH-UHFFFAOYSA-N

Cite this record

CBID:96908 http://www.chembase.cn/molecule-96908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-4-(piperidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-4-(piperidine-1-carbonyl)phenylboronic acid
Synonyms
3-Fluoro-4-(1-piperidinylcarbonyl)benzeneboronic acid
(3-Fluoro-4-(piperidine-1-carbonyl)phenyl)boronic acid
3-Fluoro-4-(piperidin-1-ylcarbonyl)benzeneboronic acid 98%
3-氟-4-(1-哌啶基羰基)苯硼酸
CAS Number
874289-10-8
MDL Number
MFCD08436039
PubChem SID
162083552
PubChem CID
44717480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.466035  H Acceptors
H Donor LogD (pH = 5.5) 1.6448332 
LogD (pH = 7.4) 1.6096973  Log P 1.6453 
Molar Refractivity 61.8337 cm3 Polarizability 24.56415 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162-164°C expand Show data source
162-164°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
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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