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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
14369-81-4 / ethyl buta-2,3-dienoate
Basic Information
CAS
14369-81-4
Multi CAS
No
Molecular Formula
C6H8O2
Molecular Weight
112.130000
Exact Mass
112.052429
SMILES
CCOC(=O)C=C=C
InChI
InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h5H,1,4H2,2H3
InChIKey
GLSUOACRAMLJIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
30.34
TPSA
26.3
LogP / Solubility
WLOGP
0.89
MLOGP
0.77
XLogP3
0.7
Consensus LogP
0.79
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-2.77
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
1.5
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
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2-Allenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 865350-17-0
- Product Code: SSC-195684
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