![CAS 2006277-16-1 Ethyl 2-[4-(2-Ethoxy-2-oxoethyl)phenyl]-2,2-difluoroacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-16-1.png)
CAS RN: 2006277-16-1
Ethyl 2-[4-(2-Ethoxy-2-oxoethyl)phenyl]-2,2-difluoroacetate
- Product code: SSC-094471
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 | Shanghai | Inquiry |
2006277-16-1 / ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]-2,2-difluoroacetate
Basic Information
CAS
2006277-16-1
Multi CAS
No
Molecular Formula
C14H16F2O4
Molecular Weight
286.270000
Exact Mass
286.101665
SMILES
CCOC(=O)CC1=CC=C(C=C1)C(C(=O)OCC)(F)F
InChI
InChI=1S/C14H16F2O4/c1-3-19-12(17)9-10-5-7-11(8-6-10)14(15,16)13(18)20-4-2/h5-8H,3-4,9H2,1-2H3
InChIKey
NSAKBZUXLLTHNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
67.31
TPSA
52.6
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
3
Consensus LogP
2.54
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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