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CAS 138261-41-3 Imidacloprid molecular structure lightbox
CAS RN: 138261-41-3

Imidacloprid

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  • Product code: ICTI1145
  • Purity/Analytical Methods: >95.0%(T)(HPLC)
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138261-41-3 / (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide

Standard CAS: 138261-41-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
138261-41-3
Multi CAS
No
Molecular Formula
C9H10ClN5O2
Molecular Weight
255.660000
Exact Mass
255.052302
SMILES
C1CN(/C(=N/[N+](=O)[O-])/N1)CC2=CN=C(C=C2)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

Physical Properties

Melting Point
144 °C 143 - 144 °C
Density
1.54 g/cm³
Physical Description
Colorless or beige solid; [ICSC] Solid COLOURLESS CRYSTALS OR BEIGE POWDER.
Appearance
Colorless crystals
State
Solid
Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Non Combustible Solids Safe Storage of Pesticides. Always store pesticides in their original containers, complete with labels that list ingredients, directions for use, and first aid steps in case of accidental poisoning. Never store pesticides in cabinets with or near food, animal feed, or medical supplies. Do not store pesticides in places where flooding is possible or in places where they might spill or leak into wells, drains, ground water, or surface water. Pesticide storage: Keep pesticide in original container. Do not put concentrate or dilute into food or drink containers. Store in cool, dry place. Do not store diluted spray.

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.09
TPSA
83.66

LogP / Solubility

WLOGP
0.69
MLOGP
0.61
XLogP3
1.2
Consensus LogP
0.83
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard Irritant Health Hazard
Signal
Danger Warning
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H301 (43.6%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (56.4%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 P264, P270, P273, P301+P316, P301+P317, P321, P330, P391, P405, and P501 P264, P270, P273, P301+P317, P330, P391, and P501 P260, P264, P270, P273, P301+P317, P308+P316, P319, P321, P330, P391, P405, and P501
Hazard Class/Division
6.1
Packing Group
III

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