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CAS 96129-39-4 5-Amino-4-cyano-3-isoxazolecarboxylic acid ethyl ester molecular structure lightbox
CAS RN: 96129-39-4

5-Amino-4-cyano-3-isoxazolecarboxylic acid ethyl ester

  • Product code: SSC-211902
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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 96129-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

96129-39-4 / ethyl 5-amino-4-cyano-1,2-oxazole-3-carboxylate

Standard CAS: 96129-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96129-39-4
Multi CAS
No
Molecular Formula
C7H7N3O3
Molecular Weight
181.150000
Exact Mass
181.048741
InChI
InChI=1S/C7H7N3O3/c1-2-12-7(11)5-4(3-8)6(9)13-10-5/h2,9H2,1H3
InChIKey
OUYFMARNGADGFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
41.59
TPSA
102.14

LogP / Solubility

WLOGP
0.31
MLOGP
0.27
XLogP3
0.8
Consensus LogP
0.46
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.61

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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