CAS RN: 1245807-94-6
Ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate 2,2,2-trifluoroacetate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-028533
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 | Beijing | Inquiry |
1245807-94-6 / ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
Basic Information
CAS
1245807-94-6
Multi CAS
No
Molecular Formula
C8H10F3N3O5
Molecular Weight
285.180000
Exact Mass
285.057255
SMILES
CCOC(=O)C1=NN=C(O1)CN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C6H9N3O3.C2HF3O2/c1-2-11-6(10)5-9-8-4(3-7)12-5;3-2(4,5)1(6)7/h2-3,7H2,1H3;(H,6,7)
InChIKey
DWNHEOATMIJKLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
51.84
TPSA
128.54
LogP / Solubility
WLOGP
0.34
MLOGP
0.31
XLogP3
0.34
Consensus LogP
0.33
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22
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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