CAS RN: 88805-65-6
ethyl 3-hydroxy-5-oxo-3-cyclohexene-1-carboxylate
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.20260217 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS88805-65-6
- Purity/Analytical Methods: >99.0%
88805-65-6 / ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate
Basic Information
CAS
88805-65-6
Multi CAS
No
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
InChI
InChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h5-6,10H,2-4H2,1H3
InChIKey
SSXUXPNPVFUMDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.08
TPSA
63.6
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
0.1
Consensus LogP
0.64
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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