CAS RN: 479077-33-3
4-Isoxazolecarboxylicacid,5-methyl-3-(4-pyridinyl)-,ethylester(9CI)
- Product code: SSC-154890
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
479077-33-3 / ethyl 5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carboxylate
Basic Information
CAS
479077-33-3
Multi CAS
No
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
InChI
InChI=1S/C12H12N2O3/c1-3-16-12(15)10-8(2)17-14-11(10)9-4-6-13-7-5-9/h4-7H,3H2,1-2H3
InChIKey
GSXGLVIRHMAEKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
60.43
TPSA
65.22
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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