![CAS 289042-12-2 tert-Butyl 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b888447.gif)
CAS RN: 289042-12-2
tert-Butyl 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250818 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: SSC-130818
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: 25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
289042-12-2 / tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Basic Information
CAS
289042-12-2
Multi CAS
Yes
Molecular Formula
C29FH40N3O6S
Molecular Weight
577.700000
Exact Mass
577.262185
InChI
InChI=1S/C29H40FN3O6S/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+/t21-,22-/m1/s1
InChIKey
WIFPCEOJTKZGSA-UQECUQMJSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
152.7
TPSA
107.92
LogP / Solubility
WLOGP
5.46
MLOGP
4.85
XLogP3
4.5
Consensus LogP
4.94
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.9
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
![CAS 121584-52-9 6-[(3R,4R)-3-(Acetyloxy)-N,4-dimethyl-6-oxo-L-norleucine] Cyclosporin A molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
6-[(3R,4R)-3-(Acetyloxy)-N,4-dimethyl-6-oxo-L-norleucine] Cyclosporin A
- CAS RN: 121584-52-9
- Product Code: SSC-024124
-
-
(4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester
- CAS RN: 147489-06-3
- Product Code: SSC-058115
-
-
-
![CAS 121584-52-9 6-[(3R,4R)-3-(Acetyloxy)-N,4-dimethyl-6-oxo-L-norleucine] Cyclosporin A molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/r886454.gif)
![CAS 147489-06-3 (4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/74511000.gif)
