![CAS 1181574-09-3 Methyl 3-Oxo-3-[3-(trifluoromethoxy)phenyl]propionate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1181574-09-3.gif)
CAS RN: 1181574-09-3
Methyl 3-Oxo-3-[3-(trifluoromethoxy)phenyl]propionate
- Product code: SSC-017980
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1181574-09-3 / methyl 3-oxo-3-[3-(trifluoromethoxy)phenyl]propanoate
Methyl 3-Oxo-3-[3-(trifluoromethoxy)phenyl]propionate | Methyl 3-oxo-3-(3-(trifluoromethoxy)phenyl)propanoate | MFCD22419241
Basic Information
CAS
1181574-09-3
Multi CAS
No
Molecular Formula
C11H9F3O4
Molecular Weight
262.180000
Exact Mass
262.045293
SMILES
COC(=O)CC(=O)C1=CC(=CC=C1)OC(F)(F)F
InChI
InChI=1S/C11H9F3O4/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)18-11(12,13)14/h2-5H,6H2,1H3
InChIKey
WKTOOBZRNWPUMI-UHFFFAOYSA-N
Synonyms
Methyl 3-Oxo-3-[3-(trifluoromethoxy)phenyl]propionate
Methyl 3-oxo-3-(3-(trifluoromethoxy)phenyl)propanoate
MFCD22419241
Methyl3-Oxo-3-[3-(trifluoromethoxy)phenyl]propionate
methyl 3-oxo-3-[3-(trifluoromethoxy)phenyl]propanoate
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
54.09
TPSA
52.6
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-hydroxy-3-(3-methoxyphenyl)propanoic acid
- CAS RN: 1181574-73-1
- Product Code: SSC-017981
-
Trazodone-D6 Hydrochloride
- CAS RN: 1181578-71-1
- Product Code: starshine_CAS1181578-71-1
- Purity/Analytical method: >99.0%
-
2-([1,1′-Biphenyl]-3-yl)-2-methylpropanoicacid
- CAS RN: 1181608-88-7
- Product Code: starshine_CAS1181608-88-7
- Purity/Analytical method: >99.0%
-
-
EMD638683
- CAS RN: 1181770-72-8
- Product Code: starshine_CAS1181770-72-8
- Purity/Analytical method: >99.0%
-
Benzoic acid, 2-ethyl-4-Methoxy-3-Methyl-
- CAS RN: 1181770-76-2
- Product Code: starshine_CAS1181770-76-2
- Purity/Analytical method: >99.0%
![CAS 1181608-88-7 2-([1,1′-Biphenyl]-3-yl)-2-methylpropanoicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1181608-88-7.gif)
