CAS RN: 1119-75-1
2-chloroethyl stearate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260405 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1119-75-1
- Purity/Analytical Methods: >99.0%
1119-75-1 / 2-chloroethyl octadecanoate
2-Chloroethyl stearate | Octadecanoic acid, 2-chloroethyl ester | 3BR0460WU5
Basic Information
CAS
1119-75-1
Multi CAS
Yes
Molecular Formula
C20H39ClO2
Molecular Weight
347.000000
Exact Mass
346.263858
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCl
InChI
InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h2-19H2,1H3
InChIKey
QLBIYHGOHHPBCC-UHFFFAOYSA-N
Synonyms
2-Chloroethyl stearate
Octadecanoic acid, 2-chloroethyl ester
3BR0460WU5
DTXSID2074451
RefChem:909739
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
18
H-bond acceptors
2
Molar refractivity
101.23
TPSA
26.3
LogP / Solubility
WLOGP
7.03
MLOGP
6.2
XLogP3
9.1
Consensus LogP
7.44
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.91
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
No
Log Kp (skin permeation)
0.15
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
2.5
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