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 | Beijing | Inquiry |
1365970-40-6 / ethyl 3,3-difluoro-2-hydroxypent-4-enoate
Basic Information
CAS
1365970-40-6
Multi CAS
No
Molecular Formula
C7H10F2O3
Molecular Weight
180.150000
Exact Mass
180.059801
SMILES
CCOC(=O)C(C(C=C)(F)F)O
InChI
InChI=1S/C7H10F2O3/c1-3-7(8,9)5(10)6(11)12-4-2/h3,5,10H,1,4H2,2H3
InChIKey
JWLZDNDLXFFVDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.78
TPSA
46.53
LogP / Solubility
WLOGP
0.73
MLOGP
0.64
XLogP3
1.2
Consensus LogP
0.86
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-3.3
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
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![CAS 1365970-45-1 (S)-2-{[(((1R,2R)-2-(allyloxy)cyclopentyl)oxy)carbonyl]amino}-3,3-dimethylbutanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1365970-45-1.gif)
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