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 |
331-33-9 / ethyl 2-[3-(trifluoromethyl)phenyl]acetate
Basic Information
CAS
331-33-9
Multi CAS
No
Molecular Formula
C11F3H11O2
Molecular Weight
232.200000
Exact Mass
232.071114
InChI
InChI=1S/C11H11F3O2/c1-2-16-10(15)7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,2,7H2,1H3
InChIKey
JDSJLOLGIHAOOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.78
TPSA
26.3
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
3.3
Consensus LogP
2.86
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
L-Balenine
- CAS RN: 331-38-4
- Product Code: starshine_CAS331-38-4
- Purity/Analytical method: >99.0%
-
-
-
-
-
.gif)
