CAS RN: 773134-90-0
2,3,6-Trifluoro-benzoic acid ethyl 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.20260507 | 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS773134-90-0
- Purity/Analytical Methods: >99.0%
773134-90-0 / ethyl 2,3,6-trifluorobenzoate
Basic Information
CAS
773134-90-0
Multi CAS
No
Molecular Formula
C9F3H7O2
Molecular Weight
204.150000
Exact Mass
204.039814
InChI
InChI=1S/C9H7F3O2/c1-2-14-9(13)7-5(10)3-4-6(11)8(7)12/h3-4H,2H2,1H3
InChIKey
KTSYUGKWNTYIGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.27
TPSA
26.3
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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