CAS RN: 773139-38-1
ETHYL 4-CHLORO-2,6-DIFLUOROBENZOATE
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.20250314 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS773139-38-1
- Purity/Analytical Methods: >99.0%
773139-38-1 / ethyl 4-chloro-2,6-difluorobenzoate
Basic Information
CAS
773139-38-1
Multi CAS
No
Molecular Formula
C9H7CLF2O2
Molecular Weight
220.600000
Exact Mass
220.010264
InChI
InChI=1S/C9H7ClF2O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3
InChIKey
XYUKGBLOCAJQMA-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
47.32
TPSA
26.3
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
3
Consensus LogP
2.75
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.08
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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