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CAS 54535-14-7 4-Isoxazolecarboxylicacid,2,5-dihydro-5-oxo-,ethylester(9CI) molecular structure lightbox
CAS RN: 54535-14-7

4-Isoxazolecarboxylicacid,2,5-dihydro-5-oxo-,ethylester(9CI)

  • Product code: SSC-162231
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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: ＞97%
  • 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 54535-14-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

54535-14-7 / ethyl 5-oxo-2H-1,2-oxazole-4-carboxylate

Standard CAS: 54535-14-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54535-14-7
Multi CAS
No
Molecular Formula
C6H7NO4
Molecular Weight
157.120000
Exact Mass
157.037508
InChI
InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3,7H,2H2,1H3
InChIKey
VRYNOAFUGQRIQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
35.29
TPSA
72.3

LogP / Solubility

WLOGP
0.14
MLOGP
0.12
XLogP3
0.7
Consensus LogP
0.32
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
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)
-3.58

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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