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 | Hong Kong | Inquiry |
53544-13-1 / sodium (Z)-1-cyano-3-ethoxy-3-oxoprop-1-en-2-olate
Basic Information
CAS
53544-13-1
Multi CAS
Yes
Molecular Formula
C6H6NNAO3
Molecular Weight
163.110000
Exact Mass
163.024537
InChI
InChI=1S/C6H6NO3.Na/c1-2-10-6(9)5(8)3-4-7;/h3H,2H2,1H3;/q-1;+1
InChIKey
OFVBNFHLHRQPLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
30.33
TPSA
73.15
LogP / Solubility
WLOGP
-3.68
MLOGP
-3.24
XLogP3
-3.68
Consensus LogP
-3.53
Log S (ESOL)
1.6
Class (ESOL)
Highly soluble
Log S (Ali)
1.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.09
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)
-6.33
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
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- CAS RN: 53552-05-9
- Product Code: starshine_CAS53552-05-9
- Purity/Analytical method: >99.0%
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