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CAS 127604-16-4 (S)-3-HYDROXYBUTYRIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 127604-16-4

(S)-3-HYDROXYBUTYRIC ACID SODIUM SALT

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251126 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS127604-16-4
  • Purity/Analytical Methods: >99.0%
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127604-16-4 / sodium (3S)-3-hydroxybutanoate

Standard CAS: 127604-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127604-16-4
Multi CAS
No
Molecular Formula
C4H7NaO3
Molecular Weight
126.090000
Exact Mass
126.029288
SMILES
C[C@@H](CC(=O)[O-])O.[Na+]
InChI
InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/t3-;/m0./s1
InChIKey
NBPUSGBJDWCHKC-DFWYDOINSA-M

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
21.3
TPSA
60.36

LogP / Solubility

WLOGP
-4.49
MLOGP
-3.96
XLogP3
-4.49
Consensus LogP
-4.31
Log S (ESOL)
2.34
Class (ESOL)
Highly soluble
Log S (Ali)
2.65
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.01
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)
-6.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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