CAS RN: 698379-26-9
Ethyl 2,2-difluoro-2-m-tolylacetate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250916 | 100mg / 1g / 2.5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS698379-26-9
- Purity/Analytical Methods: >99.0%
698379-26-9 / ethyl 2,2-difluoro-2-(3-methylphenyl)acetate
Basic Information
CAS
698379-26-9
Multi CAS
No
Molecular Formula
C11F2H12O2
Molecular Weight
214.210000
Exact Mass
214.080536
InChI
InChI=1S/C11H12F2O2/c1-3-15-10(14)11(12,13)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKey
BSPBLKJZDFLMCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.71
TPSA
26.3
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
3.2
Consensus LogP
2.73
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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