![CAS 961-69-3 Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/961-69-3.gif)
CAS RN: 961-69-3
Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251101 | 100g | In stock | Shanghai | Inquiry |
| Batchno.20260418 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250507 | 1g / 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20260629 | 1kg | In stock | Shanghai | Inquiry |
| Batchno.20251122 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20260313 | 500g | In stock | Shanghai | Inquiry |
| Batchno.20250708 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS961-69-3
- Purity/Analytical Methods: >99.0%
961-69-3 / potassium 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetate
Basic Information
CAS
961-69-3
Multi CAS
Yes
Molecular Formula
C14H16KNO4
Molecular Weight
301.380000
Exact Mass
301.071639
InChI
InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKey
QMWWAEFYIXXXQW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.72
TPSA
78.46
LogP / Solubility
WLOGP
-2.46
MLOGP
-2.15
XLogP3
-2.46
Consensus LogP
-2.36
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
-0.25
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very 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)
-6.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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