![CAS 2101206-21-5 2,3,4,5,6-Pentafluorophenyl 3-[2-(2-{2-[(4-formylphenyl)formamido]ethoxy}ethoxy)ethoxy]propanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101206-21-5.png)
CAS RN: 2101206-21-5
2,3,4,5,6-Pentafluorophenyl 3-[2-(2-{2-[(4-formylphenyl)formamido]ethoxy}ethoxy)ethoxy]propanoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250209 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101206-21-5
- Purity/Analytical Methods: >99.0%
2101206-21-5 / (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2101206-21-5
Multi CAS
No
Molecular Formula
C23H22F5NO7
Molecular Weight
519.400000
Exact Mass
519.131643
SMILES
C1=CC(=CC=C1C=O)C(=O)NCCOCCOCCOCCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C23H22F5NO7/c24-17-18(25)20(27)22(21(28)19(17)26)36-16(31)5-7-33-9-11-35-12-10-34-8-6-29-23(32)15-3-1-14(13-30)2-4-15/h1-4,13H,5-12H2,(H,29,32)
InChIKey
UZFBSFAFSYFMJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
15
H-bond acceptors
7
H-bond donors
1
Molar refractivity
113.1
TPSA
100.16
LogP / Solubility
WLOGP
2.97
MLOGP
2.65
XLogP3
2.1
Consensus LogP
2.57
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 2101206-32-8 Propanoic acid, 3-[2-[2-[2-[(4-formylbenzoyl)amino]ethoxy]ethoxy]ethoxy]-, 2,5-dioxo-1-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101206-32-8.png)
