![CAS 2006277-73-0 3-[Hydroxy[4-(trifluoromethyl)phenyl]methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-73-0.gif)
CAS RN: 2006277-73-0
3-[Hydroxy[4-(trifluoromethyl)phenyl]methyl]isoxazole-4-carboxylic Acid
- Product code: SSC-094520
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 |
2006277-73-0 / 3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxylic acid
Basic Information
CAS
2006277-73-0
Multi CAS
No
Molecular Formula
C12H8F3NO4
Molecular Weight
287.190000
Exact Mass
287.040542
SMILES
C1=CC(=CC=C1C(C2=NOC=C2C(=O)O)O)C(F)(F)F
InChI
InChI=1S/C12H8F3NO4/c13-12(14,15)7-3-1-6(2-4-7)10(17)9-8(11(18)19)5-20-16-9/h1-5,10,17H,(H,18,19)
InChIKey
JKBQXGJBPJMFBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.97
TPSA
83.56
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
1.6
Consensus LogP
2.09
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
![CAS 2006277-75-2 3-[(4-Chlorophenyl)(hydroxy)methyl]isoxazole-4-carboxylic Acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3-[(4-Chlorophenyl)(hydroxy)methyl]isoxazole-4-carboxylic Acid
- CAS RN: 2006277-75-2
- Product Code: SSC-094522
-
4-Chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride
- CAS RN: 2006277-76-3
- Product Code: SSC-094523
-
-
5-bromo-N,N-diethylpentan-1-amine:hydrobromide
- CAS RN: 2006277-83-2
- Product Code: SSC-094529
-
-
Ethyl 3-[Hydroxy(phenyl)methyl]isoxazole-4-carboxylate
- CAS RN: 2006277-85-4
- Product Code: SSC-094531
![CAS 2006277-75-2 3-[(4-Chlorophenyl)(hydroxy)methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-75-2.png)
![CAS 2006277-76-3 4-Chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-76-3.png)
![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)