CAS RN: 5698-52-2
(2Z)4,6-dioxooct-2-enedioic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260131 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS5698-52-2
- Purity/Analytical Methods: >99.0%
5698-52-2 / 4,6-dioxooct-2-enedioic acid
Basic Information
CAS
5698-52-2
Multi CAS
Yes
Molecular Formula
C8H8O6
Molecular Weight
200.140000
Exact Mass
200.032088
InChI
InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKey
GACSIVHAIFQKTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.66
TPSA
108.74
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.33
XLogP3
-0.7
Consensus LogP
-0.47
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
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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