![CAS 2006277-85-4 Ethyl 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-85-4.png)
CAS RN: 2006277-85-4
Ethyl 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylate
- Product code: SSC-094531
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 | Shanghai | Inquiry |
2006277-85-4 / ethyl 3-[hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
Basic Information
CAS
2006277-85-4
Multi CAS
No
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
SMILES
CCOC(=O)C1=CON=C1C(C2=CC=CC=C2)O
InChI
InChI=1S/C13H13NO4/c1-2-17-13(16)10-8-18-14-11(10)12(15)9-6-4-3-5-7-9/h3-8,12,15H,2H2,1H3
InChIKey
YQVHONBSVNCWQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.96
TPSA
72.56
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
1.4
Consensus LogP
1.68
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
![CAS 2006277-87-6 Methyl 3-[(4-Fluorophenyl)(hydroxy)methyl]isoxazole-4-carboxylate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Methyl 3-[(4-Fluorophenyl)(hydroxy)methyl]isoxazole-4-carboxylate
- CAS RN: 2006277-87-6
- Product Code: SSC-094532
-
Ethyl 3-[Hydroxy(3-pyridyl)methyl]isoxazole-4-carboxylate
- CAS RN: 2006277-89-8
- Product Code: SSC-094534
-
2-[3-(tert-Butoxy)-4-methoxyphenyl]acetic Acid
- CAS RN: 2006277-90-1
- Product Code: SSC-094535
-
2,6-Dichloro-5-fluoropyrimidine-4-carboxamide
- CAS RN: 2006277-92-3
- Product Code: SSC-094537
-
3-[(3-methoxyphenyl)methyl]pyrrolidine:hydrochloride
- CAS RN: 2006277-93-4
- Product Code: SSC-094538
-
![CAS 2006277-87-6 Methyl 3-[(4-Fluorophenyl)(hydroxy)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-87-6.png)
![CAS 2006277-89-8 Ethyl 3-[Hydroxy(3-pyridyl)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-89-8.png)
![CAS 2006277-90-1 2-[3-(tert-Butoxy)-4-methoxyphenyl]acetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-90-1.png)
![CAS 2006277-93-4 3-[(3-methoxyphenyl)methyl]pyrrolidine:hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-93-4.png)
