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850568-23-9 molecular structure
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[4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 76498
Molecular Formular: C12H14BNO4
Molecular Mass: 247.05486
Monoisotopic Mass: 247.10158833
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)N1CCC(=O)CC1)(O)O
Canonical SMILES:
OB(c1ccc(cc1)C(=O)N1CCC(=O)CC1)O
InChI:
InChI=1S/C12H14BNO4/c15-11-5-7-14(8-6-11)12(16)9-1-3-10(4-2-9)13(17)18/h1-4,17-18H,5-8H2
InChIKey:
AIAPQNNEMPKYKZ-UHFFFAOYSA-N

Cite this record

CBID:76498 http://www.chembase.cn/molecule-76498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
4-(4-oxopiperidine-1-carbonyl)phenylboronic acid
Synonyms
4-[(4-Oxopiperidin-1-yl)carbonyl]benzeneboronic acid 95%
4-(4-OXOPIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID
4-(4-Oxo-1-piperidinylcarbonyl)benzeneboronic acid
4-(4-Oxopiperidin-1-ylcarbonyl)benzeneboronic acid
4-(4-羰基-1-哌啶基羰基)苯硼酸
CAS Number
850568-23-9
850568-24-0
MDL Number
MFCD04115681
MFCD04115679
PubChem SID
162041402
PubChem CID
3676850

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.59436  H Acceptors
H Donor LogD (pH = 5.5) 0.9448525 
LogD (pH = 7.4) 0.91843235  Log P 0.9452 
Molar Refractivity 61.9507 cm3 Polarizability 24.950104 Å3
Polar Surface Area 77.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-160°C expand Show data source
156-160°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
95% expand Show data source
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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