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CAS 13291-89-9 SODIUM ACETATE-2-(13C) molecular structure lightbox
CAS RN: 13291-89-9

SODIUM ACETATE-2-(13C)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250504 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13291-89-9
  • Purity/Analytical Methods: >99.0%
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13291-89-9 / sodium acetate

Standard CAS: 13291-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13291-89-9
Multi CAS
No
Molecular Formula
C2H3NaO2
Molecular Weight
83.026000
Exact Mass
83.006428
SMILES
[13CH3]C(=O)[O-].[Na+]
InChI
InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/i1+1;
InChIKey
VMHLLURERBWHNL-YTBWXGASSA-M

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
2
Molar refractivity
10.68
TPSA
40.13

LogP / Solubility

WLOGP
-4.24
MLOGP
-3.75
XLogP3
-4.24
Consensus LogP
-4.08
Log S (ESOL)
2.32
Class (ESOL)
Highly soluble
Log S (Ali)
2.83
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.33
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)
-6.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1

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