CAS RN: 68104-99-4
4-CYCLOPENTYL-3-OXO-BUTYRIC ACID ETHYL ESTER
- Product code: SSC-177811
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 | Shenzhen | Inquiry |
68104-99-4 / ethyl 4-cyclopentyl-3-oxobutanoate
Basic Information
CAS
68104-99-4
Multi CAS
No
Molecular Formula
C11H18O3
Molecular Weight
198.260000
Exact Mass
198.125594
InChI
InChI=1S/C11H18O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h9H,2-8H2,1H3
InChIKey
NSNBPUDFVSNTOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
52.83
TPSA
43.37
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
2.5
Consensus LogP
2.14
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-2.45
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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