CAS RN: 94441-92-6
sodium N-(2-carboxyethyl)-N-(2-ethylhexyl)-beta-alaninate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250210 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS94441-92-6
- Purity/Analytical Methods: >99.0%
94441-92-6 / disodium;3-[2-carboxylatoethyl(2-ethylhexyl)amino]propanoate
Basic Information
CAS
94441-92-6
Multi CAS
Yes
Molecular Formula
C14H25NNA2O4
Molecular Weight
317.330000
Exact Mass
317.157897
InChI
InChI=1S/C14H27NO4.2Na/c1-3-5-6-12(4-2)11-15(9-7-13(16)17)10-8-14(18)19;;/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19);;/q;2*+1/p-2
InChIKey
OAGFCEDIUISLRL-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.86
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
68.99
TPSA
83.5
LogP / Solubility
WLOGP
-6.21
MLOGP
-5.45
XLogP3
-6.21
Consensus LogP
-5.96
Log S (ESOL)
2.9
Class (ESOL)
Highly soluble
Log S (Ali)
2.32
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.99
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)
-9.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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