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CAS 6131-90-4 Sodium acetate trihydrate molecular structure lightbox
CAS RN: 6131-90-4

Sodium acetate trihydrate

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  • Product code: starshine_CAS6131-90-4
  • Purity/Analytical Methods: >99.0%
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6131-90-4 / sodium;acetate;trihydrate

Standard CAS: 6131-90-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
6131-90-4
Multi CAS
Yes
Molecular Formula
C2H9NAO5
Molecular Weight
136.080000
Exact Mass
136.034768
InChI
InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1
InChIKey
AYRVGWHSXIMRAB-UHFFFAOYSA-M

Physical Properties

Physical Description
Transparent solid; Efflorescent in warm air; [Merck Index] White crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
H-bond acceptors
2
H-bond donors
3
Molar refractivity
21.52
TPSA
134.63

LogP / Solubility

WLOGP
-6.71
MLOGP
-5.92
XLogP3
-6.71
Consensus LogP
-6.45
Log S (ESOL)
3.55
Class (ESOL)
Highly soluble
Log S (Ali)
4.17
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.03
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)
-8.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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