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CAS 23505-41-1 Pirimiphos ethyl molecular structure lightbox
CAS RN: 23505-41-1

Pirimiphos ethyl

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3 package records2 with current stock2 grade groups
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  • Product code: starshine_CAS23505-41-1
  • Purity/Analytical Methods: >99.0%
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23505-41-1 / 4-diethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine

Standard CAS: 23505-41-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23505-41-1
Multi CAS
No
Molecular Formula
C13H24N3O3PS
Molecular Weight
333.390000
Exact Mass
333.127600
SMILES
CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C
InChI
InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3
InChIKey
TZBPRYIIJAJUOY-UHFFFAOYSA-N

Physical Properties

Melting Point
15-18 °C /technical grade/
Density
1.14 at 68 °F (EPA, 1998) - Denser than water; will sink 1.14 at 20 °C
Physical Description
Straw colored liquid. Used as a pesticide. (EPA, 1998) Straw colored liquid; [Merck Index] Technical product is clear red-brown liquid; mp 15-18 deg C; [HSDB] Yellow liquid; mp = 10-15 deg C
Appearance
Straw-colored liquid Technical grade is a clear red-brown liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
9
H-bond acceptors
7
Molar refractivity
88.5
TPSA
56.71

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
4.8
Consensus LogP
3.68
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

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
2.5

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