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: 100g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
2049-80-1 / diethyl 2-prop-2-enylpropanedioate
Basic Information
CAS
2049-80-1
Multi CAS
No
Molecular Formula
C10H16O4
Molecular Weight
200.230000
Exact Mass
200.104859
SMILES
CCOC(=O)C(CC=C)C(=O)OCC
InChI
InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
InChIKey
GDWAYKGILJJNBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
51.57
TPSA
52.6
LogP / Solubility
WLOGP
1.3
MLOGP
1.15
XLogP3
1.9
Consensus LogP
1.45
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-3.01
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
