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105827-78-9 molecular structure
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2-chloro-5-{[(2E)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine

ChemBase ID: 5609
Molecular Formular: C9H10ClN5O2
Molecular Mass: 255.661
Monoisotopic Mass: 255.05230227
SMILES and InChIs

SMILES:
c1cc(Cl)ncc1CN1CCN/C/1=N\[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl
InChI:
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
InChIKey:
YWTYJOPNNQFBPC-UHFFFAOYSA-N

Cite this record

CBID:5609 http://www.chembase.cn/molecule-5609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-{[(2E)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine
IUPAC Traditional name
C9H10ClN5O2
imidacloprid
Synonyms
(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
(2E)-1-[(6-Chloro-3-pyridinyl)methyl]-N-nitro-2-imidazolidinimine
1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine
1-[(6-Chloro-3-pyridinyl)methyl]-N-nitro-2-imidazolidinimine
Couraze
Premis
Grubex
Imidacloprid
CAS Number
105827-78-9
138261-41-3
MDL Number
MFCD00468059
PubChem SID
160969037
99444451
PubChem CID
86418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 0.7601833  LogD (pH = 7.4) 0.7601846 
Log P 0.7601846  Molar Refractivity 63.549 cm3
Polarizability 23.06492 Å3 Polar Surface Area 86.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 0.65  LOG S -2.87 
Solubility (Water) 3.46e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
142-144°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB07980 external link
Drug information: experimental
Toronto Research Chemicals - I274990 external link
A neonicotinoid; the active ingredient in certain neuro-active insecticides. Reports show that when exposed to neonicotinid pesticides honeybees have probelms returnign home after foraging and bumblebee colonies grow poorly and produce fewer queens.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chauzat, M., et al.: Env. Entomol., 38, 514 (2009)
  • • Patial, A., et al.: Env. Ecol., 27, 320 (2009)
  • • Fernandez-Bayo, J., et al.: J. Agric., Food Chem., 57, 5435 (2009)
  • • Tomizawa, M., et al.: J. Med. Chem., 52, 3735 (2009)
  • • Chem. and Eng. News 90: 10 (2012)
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PATENTS

PATENTS

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INTERNET

INTERNET

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