![CAS 2006277-68-3 Methyl 5-[4-(Ethoxycarbonyl)phenyl]isoxazole-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-68-3.gif)
CAS RN: 2006277-68-3
Methyl 5-[4-(Ethoxycarbonyl)phenyl]isoxazole-3-carboxylate
- Product code: SSC-094515
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 |
2006277-68-3 / methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
Basic Information
CAS
2006277-68-3
Multi CAS
No
Molecular Formula
C14H13NO5
Molecular Weight
275.260000
Exact Mass
275.079373
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC(=NO2)C(=O)OC
InChI
InChI=1S/C14H13NO5/c1-3-19-13(16)10-6-4-9(5-7-10)12-8-11(15-20-12)14(17)18-2/h4-8H,3H2,1-2H3
InChIKey
RYGXJVLPSHCCCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
69.24
TPSA
78.63
LogP / Solubility
WLOGP
2.3
MLOGP
2.04
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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