CAS RN: 25742-68-1
3-Isoxazolecarboxylic acid, methyl ester (8CI,9CI)
- Product code: SSC-122233
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
25742-68-1 / methyl 1,2-oxazole-3-carboxylate
Basic Information
CAS
25742-68-1
Multi CAS
No
Molecular Formula
C5H5NO3
Molecular Weight
127.100000
Exact Mass
127.026943
SMILES
COC(=O)C1=NOC=C1
InChI
InChI=1S/C5H5NO3/c1-8-5(7)4-2-3-9-6-4/h2-3H,1H3
InChIKey
BELORUTWNZRKML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
27.84
TPSA
52.33
LogP / Solubility
WLOGP
0.46
MLOGP
0.4
XLogP3
0.6
Consensus LogP
0.49
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
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)
-3.17
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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