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CAS 159427-17-5 ETHYL 5-(2,4-DICHLOROPHENYL)ISOXAZOLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 159427-17-5

ETHYL 5-(2,4-DICHLOROPHENYL)ISOXAZOLE-3-CARBOXYLATE

  • Product code: SSC-067418
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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 159427-17-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

159427-17-5 / ethyl 5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxylate

Standard CAS: 159427-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159427-17-5
Multi CAS
No
Molecular Formula
C12H9Cl2NO3
Molecular Weight
286.110000
Exact Mass
284.995949
SMILES
CCOC(=O)C1=NOC(=C1)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H9Cl2NO3/c1-2-17-12(16)10-6-11(18-15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
InChIKey
WAKCEBZISBIMLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.92
TPSA
52.33

LogP / Solubility

WLOGP
3.83
MLOGP
3.38
XLogP3
3.8
Consensus LogP
3.67
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

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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