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CAS 7589-41-5 diethyl 2,3-difluorofumarate molecular structure lightbox
CAS RN: 7589-41-5

diethyl 2,3-difluorofumarate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250804 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS7589-41-5
  • Purity/Analytical Methods: >99.0%
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7589-41-5 / diethyl 2,3-difluorobut-2-enedioate

Standard CAS: 7589-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7589-41-5
Multi CAS
Yes
Molecular Formula
C8F2H10O4
Molecular Weight
208.160000
Exact Mass
208.054715
InChI
InChI=1S/C8H10F2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-4H2,1-2H3/b6-5+
InChIKey
PBYMHUNMKVHXHO-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
42.51
TPSA
52.6

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.6
Consensus LogP
1.32
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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