![CAS 791616-69-8 R-3,3′-bis[4-(trifluoroMethyl)phenyl]-5,5′,6,6′,7,7′,8,8′-octahydro-[1,1′-Binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/791616-69-8.gif)
CAS RN: 791616-69-8
R-3,3′-bis[4-(trifluoroMethyl)phenyl]-5,5′,6,6′,7,7′,8,8′-octahydro-[1,1′-Binaphthalene]-2,2′-diol
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock2 grade groups
- Product code: SSC-188391
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 | Shanghai | Inquiry |
791616-69-8 / 1-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
Basic Information
CAS
791616-69-8
Multi CAS
Yes
Molecular Formula
C34F6H28O2
Molecular Weight
582.600000
Exact Mass
582.199349
InChI
InChI=1S/C34H28F6O2/c35-33(36,37)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29(31(27)41)30-26-8-4-2-6-22(26)18-28(32(30)42)20-11-15-24(16-12-20)34(38,39)40/h9-18,41-42H,1-8H2
InChIKey
AUIQPOBKXFVFEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
149.37
TPSA
40.46
LogP / Solubility
WLOGP
9.89
MLOGP
8.75
XLogP3
10.6
Consensus LogP
9.75
Log S (ESOL)
-9.91
Class (ESOL)
Insoluble
Log S (Ali)
-11.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.02
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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