CAS RN: 5064-31-3
Trisodium nitrilotriacetate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS5064-31-3
- Purity/Analytical Methods: >99.0%
5064-31-3 / trisodium;2-[bis(carboxylatomethyl)amino]acetate
Basic Information
CAS
5064-31-3
Multi CAS
Yes
Molecular Formula
C6H6NNA3O6
Molecular Weight
257.080000
Exact Mass
256.988820
InChI
InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3
InChIKey
DZCAZXAJPZCSCU-UHFFFAOYSA-K
Physical Properties
Physical Description
Dry Powder, Liquid; Liquid, Other Solid; Dry Powder; Liquid
White solid; [ICSC] Colorless or white solid; Slightly hygroscopic; [CHEMINFO]
WHITE CRYSTALLINE POWDER.
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
31.46
TPSA
123.63
LogP / Solubility
WLOGP
-14.45
MLOGP
-12.71
XLogP3
-14.45
Consensus LogP
-13.87
Log S (ESOL)
8.07
Class (ESOL)
Highly soluble
Log S (Ali)
8.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
9.94
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)
-14.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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