CAS RN: 68496-88-8
Ethyl 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate
- Product code: SSC-178212
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 |
68496-88-8 / ethyl 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate
Basic Information
CAS
68496-88-8
Multi CAS
No
Molecular Formula
C11H9CLN2O3
Molecular Weight
252.650000
Exact Mass
252.030170
InChI
InChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-14-13-9(17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKey
HZJHKOBSCAWAOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
60.7
TPSA
65.22
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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