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CAS 584-79-2 Allethrin molecular structure lightbox
CAS RN: 584-79-2

Allethrin

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  • Product code: starshine_CAS584-79-2
  • Purity/Analytical Methods: >99.0%
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584-79-2 / (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

Standard CAS: 584-79-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
584-79-2
Multi CAS
Yes
Molecular Formula
C19H26O3
Molecular Weight
302.400000
Exact Mass
302.188195
InChI
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
InChIKey
ZCVAOQKBXKSDMS-UHFFFAOYSA-N

Physical Properties

Melting Point
~4 °C
Boiling Point
BP: 140 °C at 0.1 mm Hg. Vaporizes without decomposition when heated at 150 °C. at 0.013kPa: 140 °C at 0.05kPa: 153 °C
Density
Relative density (water = 1): 1.01 Relative density (water = 1): 1.00
Physical Description
Allethrin appears as a clear amber-colored viscous liquid. Insoluble and denser than water. Toxic by ingestion, inhalation, and skin absorption. A synthetic household insecticide that kills flies, mosquitoes, garden insects, etc. D-trans-allethrin is a clear to amber viscous liquid. A synthetic insecticide structurally similar to pyrethrin. Yellow liquid with a mild aromatic odor; [EXTOXNET] PALE YELLOW VISCOUS LIQUID. VISCOUS LIQUID.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
87.21
TPSA
43.37

LogP / Solubility

WLOGP
4
MLOGP
3.53
XLogP3
4.8
Consensus LogP
4.11
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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