CAS RN: 96530-57-3
3-Isoxazoleaceticacid,4,5-dihydro-5-oxo-,methylester(9CI)
- Product code: SSC-212030
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 | Beijing | Inquiry |
96530-57-3 / methyl 2-(5-oxo-4H-1,2-oxazol-3-yl)acetate
Basic Information
CAS
96530-57-3
Multi CAS
Yes
Molecular Formula
C6H7NO4
Molecular Weight
157.120000
Exact Mass
157.037508
InChI
InChI=1S/C6H7NO4/c1-10-5(8)2-4-3-6(9)11-7-4/h2-3H2,1H3
InChIKey
WKVDPSIRIKEXPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
34.78
TPSA
64.96
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.14
XLogP3
0.1
Consensus LogP
-0.06
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
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)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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