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CAS 178168-21-3 3-Isoxazoleacetic acid, 5-hydroxy- (9CI) molecular structure lightbox
CAS RN: 178168-21-3

3-Isoxazoleacetic acid, 5-hydroxy- (9CI)

  • Product code: SSC-078454
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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 178168-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

178168-21-3 / 2-(5-oxo-2H-1,2-oxazol-3-yl)acetic acid

Standard CAS: 178168-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178168-21-3
Multi CAS
No
Molecular Formula
C5H5NO4
Molecular Weight
143.100000
Exact Mass
143.021858
SMILES
C1=C(NOC1=O)CC(=O)O
InChI
InChI=1S/C5H5NO4/c7-4(8)1-3-2-5(9)10-6-3/h2,6H,1H2,(H,7,8)
InChIKey
SYRSNTMCCUHBTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
30.67
TPSA
83.3

LogP / Solubility

WLOGP
-0.41
MLOGP
-0.36
XLogP3
-0.2
Consensus LogP
-0.32
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.44
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.49
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88

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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