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: 500g
- 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 |
|---|---|---|---|---|
| 500g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
5536-61-8 / sodium 2-methylprop-2-enoate
Basic Information
CAS
5536-61-8
Multi CAS
Yes
Molecular Formula
C4H5NAO2
Molecular Weight
108.070000
Exact Mass
108.018724
InChI
InChI=1S/C4H6O2.Na/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);/q;+1/p-1
InChIKey
SONHXMAHPHADTF-UHFFFAOYSA-M
Physical Properties
Physical Description
White odorless powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
19.82
TPSA
40.13
LogP / Solubility
WLOGP
-3.68
MLOGP
-3.25
XLogP3
-3.68
Consensus LogP
-3.54
Log S (ESOL)
1.88
Class (ESOL)
Highly soluble
Log S (Ali)
2.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.57
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.99
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
