CAS RN: 228998-72-9
ETHYL 4-CHLORO-2-FLUOROBENZOYLFORMATE
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.20251105 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS228998-72-9
- Purity/Analytical Methods: >99.0%
228998-72-9 / ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate
Basic Information
CAS
228998-72-9
Multi CAS
No
Molecular Formula
C10H8ClFO3
Molecular Weight
230.620000
Exact Mass
230.014600
SMILES
CCOC(=O)C(=O)C1=C(C=C(C=C1)Cl)F
InChI
InChI=1S/C10H8ClFO3/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3
InChIKey
JPRAMEBZOXFRRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.37
TPSA
43.37
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
2.8
Consensus LogP
2.33
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.55
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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