![CAS 1228600-98-3 S-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/2023/05/1228600-98-3.gif)
CAS RN: 1228600-98-3
S-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.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260407 | 250mg | In stock | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260316 | 100mg | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20250522 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250625 | 250mg | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20250603 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20260516 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1228600-98-3
- Purity/Analytical Methods: >99.0%
1228600-98-3 / 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
1228600-98-3
Multi CAS
No
Molecular Formula
C34H28F6O2
Molecular Weight
582.600000
Exact Mass
582.199349
SMILES
C1CCC2=C(C(=C(C=C2C1)C3=CC=C(C=C3)C(F)(F)F)O)C4=C5CCCCC5=CC(=C4O)C6=CC=C(C=C6)C(F)(F)F
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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