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CAS 51828-97-8 4-METHYLTHIO-2-OXOBUTANOIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 51828-97-8

4-METHYLTHIO-2-OXOBUTANOIC ACID SODIUM SALT

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6 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260619 100mg Out of stock Inquiry
Batchno.20251115 10mg Out of stock Inquiry
Batchno.20250612 1mg In stock Inquiry
Batchno.20250409 25mg Out of stock Inquiry
Batchno.20250525 50mg Out of stock Inquiry
Batchno.20251227 5mg Out of stock Inquiry
  • Product code: starshine_CAS51828-97-8
  • Purity/Analytical Methods: >99.0%
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51828-97-8 / sodium 4-methylsulfanyl-2-oxobutanoate

Standard CAS: 51828-97-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51828-97-8
Multi CAS
Yes
Molecular Formula
C5H7NAO3S
Molecular Weight
170.160000
Exact Mass
170.001360
InChI
InChI=1S/C5H8O3S.Na/c1-9-3-2-4(6)5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
InChIKey
IFSCKRWNXKWTLR-UHFFFAOYSA-M

Physical Properties

Physical Description
white, free-flowing powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
33.01
TPSA
57.2

LogP / Solubility

WLOGP
-3.94
MLOGP
-3.47
XLogP3
-3.94
Consensus LogP
-3.78
Log S (ESOL)
1.85
Class (ESOL)
Highly soluble
Log S (Ali)
1.89
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.02
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)
-6.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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