CAS RN: 1069115-04-3
Benzeneacetic acid, 2-bromo-4-(trifluoromethyl)-, methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260131 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1069115-04-3
- Purity/Analytical Methods: >99.0%
1069115-04-3 / methyl 2-[2-bromo-4-(trifluoromethyl)phenyl]acetate
METHYL 2-[2-BROMO-4-(TRIFLUOROMETHYL)PHENYL]ACETATE | Methyl 2-(2-bromo-4-(trifluoromethyl)phenyl)acetate | Methyl2-(2-bromo-4-(trifluoromethyl)phenyl)acetate
Basic Information
CAS
1069115-04-3
Multi CAS
No
Molecular Formula
C10H8BrF3O2
Molecular Weight
297.070000
Exact Mass
295.965980
SMILES
COC(=O)CC1=C(C=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C10H8BrF3O2/c1-16-9(15)4-6-2-3-7(5-8(6)11)10(12,13)14/h2-3,5H,4H2,1H3
InChIKey
VJEHMVATGGDHMX-UHFFFAOYSA-N
Synonyms
METHYL 2-[2-BROMO-4-(TRIFLUOROMETHYL)PHENYL]ACETATE
Methyl 2-(2-bromo-4-(trifluoromethyl)phenyl)acetate
Methyl2-(2-bromo-4-(trifluoromethyl)phenyl)acetate
METHYL2-[2-BROMO-4-(TRIFLUOROMETHYL)PHENYL]ACETATE
SCHEMBL15524663
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.86
TPSA
26.3
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1069115-56-5 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1R,2R)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]cyclohexyl]-Urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1069115-56-5.gif)
![CAS 1069473-61-5 4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1069473-61-5.gif)
