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CAS 57612-86-9 isoxazol-3-yl-acetic acid molecular structure lightbox
CAS RN: 57612-86-9

isoxazol-3-yl-acetic acid

  • Product code: SSC-165780
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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 57612-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

57612-86-9 / 2-(1,2-oxazol-3-yl)acetic acid

Standard CAS: 57612-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57612-86-9
Multi CAS
No
Molecular Formula
C5H5NO3
Molecular Weight
127.100000
Exact Mass
127.026943
InChI
InChI=1S/C5H5NO3/c7-5(8)3-4-1-2-9-6-4/h1-2H,3H2,(H,7,8)
InChIKey
QSMYAUJWSXKKDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
27.84
TPSA
63.33

LogP / Solubility

WLOGP
0.3
MLOGP
0.26
XLogP3
-0.1
Consensus LogP
0.15
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.28

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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