CAS RN: 3419-32-7
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
- Product code: SSC-140424
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
3419-32-7 / ethyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Basic Information
CAS
3419-32-7
Multi CAS
No
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
InChI
InChI=1S/C10H14O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4,6-7,9H,3,5H2,1-2H3
InChIKey
CFQIYLYEYJYZEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.05
TPSA
43.37
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
1.8
Consensus LogP
1.43
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.89
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
2.5
