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CAS 914773-13-0 ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate molecular structure lightbox
CAS RN: 914773-13-0

ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate

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Batchno.20250128 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS914773-13-0
  • Purity/Analytical Methods: >99.0%
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914773-13-0 / ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate

Standard CAS: 914773-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914773-13-0
Multi CAS
No
Molecular Formula
C6F3H5N2O3
Molecular Weight
210.110000
Exact Mass
210.025227
InChI
InChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-5(14-11-3)6(7,8)9/h2H2,1H3
InChIKey
WNEPHDBPGSJKEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
35.26
TPSA
65.22

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1.6
Consensus LogP
1.33
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-3.1

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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