CAS RN: 54378-87-9
1,1-Cyclopentanedicarboxylic acid 1-ethyl ester
- Product code: SSC-162029
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 |
54378-87-9 / 1-ethoxycarbonylcyclopentane-1-carboxylic acid
Basic Information
CAS
54378-87-9
Multi CAS
Yes
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
InChI
InChI=1S/C9H14O4/c1-2-13-8(12)9(7(10)11)5-3-4-6-9/h2-6H2,1H3,(H,10,11)
InChIKey
SMIYHPHDBDKZTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.17
TPSA
63.6
LogP / Solubility
WLOGP
1.19
MLOGP
1.05
XLogP3
1.6
Consensus LogP
1.28
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.22
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)
-3.01
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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