CAS RN: 31218-83-4

Propetamphos in acetone, 100μg/mL, U(%)=2 in acetone

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  • Product code: LINP816530
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31218-83-4 / propan-2-yl (E)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate

Standard CAS: 31218-83-4 Multi CAS: Yes

Basic Information

CAS
31218-83-4
Multi CAS
Yes
Molecular Formula
C10H20NO4PS
Molecular Weight
281.310000
Exact Mass
281.085066
InChI
InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+
InChIKey
BZNDWPRGXNILMS-VQHVLOKHSA-N

Physical Properties

Boiling Point
87-89 °C @ 0.005 mm Hg
Density
1.1294 @ 20 °C
Physical Description
Propetamphos is a yellow oily liquid. Non corrosive. Used as an insecticide. Sold as aerosols, emulsified concentrates, liquids, and powders; [EXTOXNET]
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.04
TPSA
56.79

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

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
2

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