CAS RN: 80370-42-9
Ethyl Diformylacetate
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: ICTE1128
- Purity/Analytical Methods: >97.0%(T)
80370-42-9 / ethyl 2-formyl-3-oxopropanoate
Basic Information
CAS
80370-42-9
Multi CAS
No
Molecular Formula
C6H8O4
Molecular Weight
144.120000
Exact Mass
144.042259
InChI
InChI=1S/C6H8O4/c1-2-10-6(9)5(3-7)4-8/h3-5H,2H2,1H3
InChIKey
HMFLBGNCDZYITR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
32.25
TPSA
60.44
LogP / Solubility
WLOGP
-0.44
MLOGP
-0.39
XLogP3
-0.2
Consensus LogP
-0.34
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.91
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
1.5
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- Purity/Analytical method: >95.0%(GC)
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