CAS RN: 917388-45-5
4-Isoxazolecarboxylic acid, 5-Methyl-3-(4-ethylphenyl)-,ethyl ester
- Product code: SSC-205150
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 | Shenzhen | Inquiry |
917388-45-5 / ethyl 5-methyl-3-(4-methylphenyl)-1,2-oxazole-4-carboxylate
Basic Information
CAS
917388-45-5
Multi CAS
No
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
InChI
InChI=1S/C14H15NO3/c1-4-17-14(16)12-10(3)18-15-13(12)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3
InChIKey
BQWYMPCDJUKWRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.37
TPSA
52.33
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
3
Consensus LogP
2.97
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly 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)
-1.99
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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