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CAS 181803-33-8 ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate molecular structure lightbox
CAS RN: 181803-33-8

ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250718 100mg In stock Shanghai Inquiry
Batchno.20251004 1g Out of stock Inquiry
Batchno.20260503 250mg In stock Shanghai Inquiry
  • Product code: SSC-082618
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 181803-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

181803-33-8 / ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate

Standard CAS: 181803-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181803-33-8
Multi CAS
No
Molecular Formula
C9H14N2O3
Molecular Weight
198.220000
Exact Mass
198.100442
SMILES
CCOC(=O)C1=NN=C(O1)C(C)(C)C
InChI
InChI=1S/C9H14N2O3/c1-5-13-7(12)6-10-11-8(14-6)9(2,3)4/h5H2,1-4H3
InChIKey
XRRWIQFBADWOLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
48.95
TPSA
65.22

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
2
Consensus LogP
1.63
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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