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 |
428-97-7 / diethyl 2,2-difluoropentanedioate
Basic Information
CAS
428-97-7
Multi CAS
No
Molecular Formula
C9F2H14O4
Molecular Weight
224.200000
Exact Mass
224.086015
InChI
InChI=1S/C9H14F2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h3-6H2,1-2H3
InChIKey
YVPKMLFMDHSTKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
47.45
TPSA
52.6
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
1.7
Consensus LogP
1.53
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
