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874219-30-4 molecular structure
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[4-fluoro-3-(piperidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 97961
Molecular Formular: C12H15BFNO3
Molecular Mass: 251.0618032
Monoisotopic Mass: 251.11290197
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)F)C(=O)N1CCCCC1)(O)O
Canonical SMILES:
OB(c1ccc(c(c1)C(=O)N1CCCCC1)F)O
InChI:
InChI=1S/C12H15BFNO3/c14-11-5-4-9(13(17)18)8-10(11)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
InChIKey:
LWRYZTKUVJDPFY-UHFFFAOYSA-N

Cite this record

CBID:97961 http://www.chembase.cn/molecule-97961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-fluoro-3-(piperidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
4-fluoro-3-(piperidine-1-carbonyl)phenylboronic acid
Synonyms
1-[(5-Borono-2-fluorophenyl)carbonyl]piperidine
4-Fluoro-3-(piperidin-1-ylcarbonyl)benzeneboronic acid 98%
4-Fluoro-3-(1-piperidinylcarbonyl)benzeneboronic acid
4-氟-3-(1-哌啶羰基)苯硼酸
CAS Number
874219-30-4
MDL Number
MFCD08235049
PubChem SID
162084438
PubChem CID
44717535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 8.659099 
H Acceptors H Donor
LogD (pH = 5.5) 1.6450006  LogD (pH = 7.4) 1.622143 
Log P 1.6453  Molar Refractivity 61.8337 cm3
Polarizability 24.562645 Å3 Polar Surface Area 60.77 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155-157°C expand Show data source
155-157°C expand Show data source
Storage Warning
Harmful/Keep Cold/Store under Argon 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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