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CAS 83817-51-0 ethyl 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate molecular structure lightbox
CAS RN: 83817-51-0

ethyl 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate

  • Product code: SSC-191523
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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 83817-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

83817-51-0 / ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

Standard CAS: 83817-51-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83817-51-0
Multi CAS
Yes
Molecular Formula
C13H11CLFNO3
Molecular Weight
283.680000
Exact Mass
283.041149
InChI
InChI=1S/C13H11ClFNO3/c1-3-18-13(17)10-7(2)19-16-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3
InChIKey
PPLHLTAXAFQXGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.6
TPSA
52.33

LogP / Solubility

WLOGP
3.62
MLOGP
3.19
XLogP3
3.4
Consensus LogP
3.4
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly 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)
-1.88

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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