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CAS 18200-72-1 sodium 1-carboxylatoethyl stearate molecular structure lightbox
CAS RN: 18200-72-1

sodium 1-carboxylatoethyl stearate

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Batchno.20260405 2.5kg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS18200-72-1
  • Purity/Analytical Methods: >99.0%
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18200-72-1 / sodium 1-carboxylatoethyl stearate

Standard CAS: 18200-72-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18200-72-1
Multi CAS
No
Molecular Formula
C21H40NaO4
Molecular Weight
379.500000
Exact Mass
379.282429
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na]
InChI
InChI=1S/C21H40O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24;/h19H,3-18H2,1-2H3,(H,23,24);
InChIKey
BPTDNBSSZIHRIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.9
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
1
Molar refractivity
108.49
TPSA
63.6

LogP / Solubility

WLOGP
5.88
MLOGP
5.2
XLogP3
5.88
Consensus LogP
5.65
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 36 of 37 companies (only 2.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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