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CAS 5598-13-0 Chlorpyrifos-methyl solution, 100μg/mL, u=6～4% in acetone molecular structure lightbox
CAS RN: 5598-13-0

Chlorpyrifos-methyl solution, 100μg/mL, u=6～4% in acetone

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3 package records1 with current stock3 grade groups
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Batchno.20260414 1ml In stock Inquiry
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  • Product code: LINC805513
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5598-13-0 / dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-lambda5-phosphane

Standard CAS: 5598-13-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
5598-13-0
Multi CAS
Yes
Molecular Formula
C7H7CL3NO3PS
Molecular Weight
322.500000
Exact Mass
320.894984
InChI
InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
InChIKey
HRBKVYFZANMGRE-UHFFFAOYSA-N

Physical Properties

Melting Point
45.5-46.5 °C
Density
1.64 at 23 °C
Physical Description
Chlorpyrifos methyl appears as colorless crystals. Corrosive to copper, brass, iron, and tin plate. Used as an insecticide. White or amber solid; [HSDB] Colorless solid; [CAMEO]
Appearance
White crystals Amber solid cake
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
68.2
TPSA
40.58

LogP / Solubility

WLOGP
3.94
MLOGP
3.48
XLogP3
4.3
Consensus LogP
3.91
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-1.89

Drug-likeness / Medicinal Chemistry

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

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