CAS RN: 141546-97-6
Ethyl 3-Ethoxy-2,2-difluoro-3-hydroxypropionate
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.20250725 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTE0547
- Purity/Analytical Methods: >83.0%(GC)
141546-97-6 / ethyl 3-ethoxy-2,2-difluoro-3-hydroxypropanoate
Basic Information
CAS
141546-97-6
Multi CAS
No
Molecular Formula
C7H12F2O4
Molecular Weight
198.160000
Exact Mass
198.070365
SMILES
CCOC(C(C(=O)OCC)(F)F)O
InChI
InChI=1S/C7H12F2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h5,10H,3-4H2,1-2H3
InChIKey
DCDGEVPPIDIMON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.21
TPSA
55.76
LogP / Solubility
WLOGP
0.54
MLOGP
0.47
XLogP3
0.9
Consensus LogP
0.64
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
