![CAS 2006277-72-9 Ethyl 3-[Hydroxy(4-nitrophenyl)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-72-9.gif)
CAS RN: 2006277-72-9
Ethyl 3-[Hydroxy(4-nitrophenyl)methyl]isoxazole-4-carboxylate
- Product code: SSC-094519
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 |
2006277-72-9 / ethyl 3-[hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate
Basic Information
CAS
2006277-72-9
Multi CAS
No
Molecular Formula
C13H12N2O6
Molecular Weight
292.240000
Exact Mass
292.069536
SMILES
CCOC(=O)C1=CON=C1C(C2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C13H12N2O6/c1-2-20-13(17)10-7-21-14-11(10)12(16)8-3-5-9(6-4-8)15(18)19/h3-7,12,16H,2H2,1H3
InChIKey
APSKBQQQBHHMLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
69.62
TPSA
115.7
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.3
Consensus LogP
1.59
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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