CAS RN: 1018125-37-5
Ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
- Product code: SSC-002834
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 |
1018125-37-5 / ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate | MFCD09701808 | 1,2,4-oxadiazole-5-carboxylic acid, 3-(2-fluorophenyl)-, ethyl ester
Basic Information
CAS
1018125-37-5
Multi CAS
No
Molecular Formula
C11H9FN2O3
Molecular Weight
236.200000
Exact Mass
236.059720
SMILES
CCOC(=O)C1=NC(=NO1)C2=CC=CC=C2F
InChI
InChI=1S/C11H9FN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3
InChIKey
JPHYBXRGMMEZJJ-UHFFFAOYSA-N
Synonyms
ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
MFCD09701808
1,2,4-oxadiazole-5-carboxylic acid, 3-(2-fluorophenyl)-, ethyl ester
CHEMBL4861402
ALBB-020385
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
55.65
TPSA
65.22
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.5
Consensus LogP
2.12
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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