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CAS 20724-56-5 3-chloro-5-isoxazolecarboxylic acid(SALTDATA: FREE) molecular structure lightbox
CAS RN: 20724-56-5

3-chloro-5-isoxazolecarboxylic acid(SALTDATA: FREE)

  • Product code: SSC-097584
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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: 5g
  • 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 20724-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

20724-56-5 / 3-chloro-1,2-oxazole-5-carboxylic acid

Standard CAS: 20724-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20724-56-5
Multi CAS
No
Molecular Formula
C4H2ClNO3
Molecular Weight
147.510000
Exact Mass
146.972321
SMILES
C1=C(ON=C1Cl)C(=O)O
InChI
InChI=1S/C4H2ClNO3/c5-3-1-2(4(7)8)9-6-3/h1H,(H,7,8)
InChIKey
IDKGQUZZCFRJHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
28.47
TPSA
63.33

LogP / Solubility

WLOGP
1.03
MLOGP
0.9
XLogP3
1.2
Consensus LogP
1.04
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-2.89

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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