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850568-34-2 molecular structure
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[3-(piperidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 88102
Molecular Formular: C12H16BNO3
Molecular Mass: 233.07134
Monoisotopic Mass: 233.12232378
SMILES and InChIs

SMILES:
B(c1cc(ccc1)C(=O)N1CCCCC1)(O)O
Canonical SMILES:
O=C(c1cccc(c1)B(O)O)N1CCCCC1
InChI:
InChI=1S/C12H16BNO3/c15-12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)13(16)17/h4-6,9,16-17H,1-3,7-8H2
InChIKey:
XFTARKGZGNWJJT-UHFFFAOYSA-N

Cite this record

CBID:88102 http://www.chembase.cn/molecule-88102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(piperidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
3-(piperidine-1-carbonyl)phenylboronic acid
Synonyms
N-Piperidinyl 3-boronobenzamide
3-(Piperidine-1-carbonyl)benzeneboronic acid 97%
3-(1-Piperidinylcarbonyl)benzeneboronic acid
3-(PIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID
3-(1-哌啶羰基)苯硼酸
CAS Number
850568-34-2
MDL Number
MFCD04115686
PubChem SID
162075142
PubChem CID
24901767

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24901767 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.607833  H Acceptors
H Donor LogD (pH = 5.5) 1.505463 
LogD (pH = 7.4) 1.4798266  Log P 1.5058 
Molar Refractivity 61.6173 cm3 Polarizability 24.846952 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
150-154°C expand Show data source
150-154°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
97% expand Show data source
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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