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CAS 30560-19-1 Acephate solution, 100μg/ml,u=5% molecular structure lightbox
CAS RN: 30560-19-1

Acephate solution, 100μg/ml,u=5%

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  • Product code: LINA800777
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30560-19-1 / N-[methoxy(methylsulfanyl)phosphoryl]acetamide

Standard CAS: 30560-19-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
30560-19-1
Multi CAS
Yes
Molecular Formula
C4H10NO3PS
Molecular Weight
183.170000
Exact Mass
183.011901
InChI
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
InChIKey
YASYVMFAVPKPKE-UHFFFAOYSA-N

Physical Properties

Melting Point
82-89 °C /Technical grade 82-90% purity/ 92-93 °C
Density
1.35 1.4 g/cm³
Physical Description
Acephate appears as a white solid. Used as a contact and systemic insecticide. Colorless to white solid; [HSDB] Colorless crystalline solid with a stench; COLOURLESS CRYSTALS OR WHITE POWDER WITH CHARACTERISTIC ODOUR.
Appearance
Colorless crystals Colorless to white solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.95
TPSA
55.4

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
-0.8
Consensus LogP
0.51
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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