Home > Compound List > Compound details
871332-78-4 molecular structure
click picture or here to close

[3-nitro-5-(piperidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 92709
Molecular Formular: C12H15BN2O5
Molecular Mass: 278.0689
Monoisotopic Mass: 278.10740199
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)C(=O)N1CCCCC1)[N+](=O)[O-])(O)O
Canonical SMILES:
OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1)O
InChI:
InChI=1S/C12H15BN2O5/c16-12(14-4-2-1-3-5-14)9-6-10(13(17)18)8-11(7-9)15(19)20/h6-8,17-18H,1-5H2
InChIKey:
LJDOEGHKIBCVDJ-UHFFFAOYSA-N

Cite this record

CBID:92709 http://www.chembase.cn/molecule-92709.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-nitro-5-(piperidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
3-nitro-5-(piperidine-1-carbonyl)phenylboronic acid
Synonyms
3-Nitro-5-(piperidin-1-ylcarbonyl)benzeneboronic acid 98%
3-Nitro-5-(1-piperidinylcarbonyl)benzeneboronic acid
3-硝基-5-(1-哌啶基羰基)苯硼酸
CAS Number
871332-78-4
MDL Number
MFCD07783871
PubChem SID
162079407
PubChem CID
44119841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.241729  H Acceptors
H Donor LogD (pH = 5.5) 1.4586178 
LogD (pH = 7.4) 1.4012748  Log P 1.4594 
Molar Refractivity 67.9378 cm3 Polarizability 26.797014 Å3
Polar Surface Area 103.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-184°C expand Show data source
180-184°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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle