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CAS 25786-74-7 ethyl 5-bromo-3-methylisoxazole-4-carboxylate molecular structure lightbox
CAS RN: 25786-74-7

ethyl 5-bromo-3-methylisoxazole-4-carboxylate

  • Product code: SSC-122309
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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 25786-74-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

25786-74-7 / ethyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate

Standard CAS: 25786-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25786-74-7
Multi CAS
No
Molecular Formula
C7H8BrNO3
Molecular Weight
234.050000
Exact Mass
232.968760
SMILES
CCOC(=O)C1=C(ON=C1C)Br
InChI
InChI=1S/C7H8BrNO3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3H2,1-2H3
InChIKey
AINLNLOATKLFMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.9
TPSA
52.33

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.78

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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