CAS RN: 76578-14-8
Quizalofop-ethyl
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: LINQ817153
76578-14-8 / ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
Basic Information
CAS
76578-14-8
Multi CAS
Yes
Molecular Formula
C19H17CLN2O4
Molecular Weight
372.800000
Exact Mass
372.087685
InChI
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3
InChIKey
OSUHJPCHFDQAIT-UHFFFAOYSA-N
Physical Properties
Melting Point
91.7-92.1 °C
Boiling Point
220 °C @ 0.2 mm Hg
Density
1.35 @ 20 °C
Physical Description
Quizalofop-ethyl appears as white crystals. Insoluble in water. Used as an herbicide.
White solid; [Merck Index] Colorless solid; [HSDB]
Appearance
Colorless crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
97.79
TPSA
70.54
LogP / Solubility
WLOGP
4.41
MLOGP
3.9
XLogP3
4.3
Consensus LogP
4.2
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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