![CAS 172648-06-5 Acetic acid, [4-[(2,4-dioxo-5-thiazolidinyl)methyl]phenoxy]-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/172648-06-5.gif)
CAS RN: 172648-06-5
Acetic acid, [4-[(2,4-dioxo-5-thiazolidinyl)methyl]phenoxy]-, ethyl ester
- Product code: SSC-075864
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
172648-06-5 / ethyl 2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetate
Basic Information
CAS
172648-06-5
Multi CAS
No
Molecular Formula
C14H15NO5S
Molecular Weight
309.340000
Exact Mass
309.067094
SMILES
CCOC(=O)COC1=CC=C(C=C1)CC2C(=O)NC(=O)S2
InChI
InChI=1S/C14H15NO5S/c1-2-19-12(16)8-20-10-5-3-9(4-6-10)7-11-13(17)15-14(18)21-11/h3-6,11H,2,7-8H2,1H3,(H,15,17,18)
InChIKey
SBQJZHNPSUHSAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
77.19
TPSA
81.7
LogP / Solubility
WLOGP
1.52
MLOGP
1.35
XLogP3
2.3
Consensus LogP
1.72
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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