![CAS 913699-13-5 S-2-[bis[3,5-bis(trifluoroMethyl)phenyl][[(1,1-diMethylethyl)diMethylsilyl]oxy]Methyl]-Pyrrolidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/913699-13-5.gif)
CAS RN: 913699-13-5
S-2-[bis[3,5-bis(trifluoroMethyl)phenyl][[(1,1-diMethylethyl)diMethylsilyl]oxy]Methyl]-Pyrrolidine
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-204350
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
913699-13-5 / [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane
Basic Information
CAS
913699-13-5
Multi CAS
Yes
Molecular Formula
C27F12H29NOSi
Molecular Weight
639.600000
Exact Mass
639.182679
InChI
InChI=1S/C27H29F12NOSi/c1-22(2,3)42(4,5)41-23(21-7-6-8-40-21,15-9-17(24(28,29)30)13-18(10-15)25(31,32)33)16-11-19(26(34,35)36)14-20(12-16)27(37,38)39/h9-14,21,40H,6-8H2,1-5H3/t21-/m0/s1
InChIKey
ZLULOCHUEDLXQY-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
132.98
TPSA
21.26
LogP / Solubility
WLOGP
9.78
MLOGP
8.66
XLogP3
9.78
Consensus LogP
9.41
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-11.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.32
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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