![CAS 2229836-07-9 (S)-3,3′-Bis[3,5-bis(trifluoromethyl)phenyl]-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl-2,2′-diyl Hydrogen Phosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2229836-07-9.gif)
CAS RN: 2229836-07-9
(S)-3,3′-Bis[3,5-bis(trifluoromethyl)phenyl]-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl-2,2′-diyl Hydrogen Phosphate
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock1 grade group
- Product code: SSC-108540
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 |
2229836-07-9 / 10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
Basic Information
CAS
2229836-07-9
Multi CAS
No
Molecular Formula
C36H25F12O4P
Molecular Weight
780.500000
Exact Mass
780.129884
SMILES
C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C36H25F12O4P/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(32(30)52-53(49,50)51-31(27)29)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h9-16H,1-8H2,(H,49,50)
InChIKey
INSXQFYWKHPSHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
167.12
TPSA
55.76
LogP / Solubility
WLOGP
12.39
MLOGP
10.97
XLogP3
11.9
Consensus LogP
11.75
Log S (ESOL)
-12.69
Class (ESOL)
Insoluble
Log S (Ali)
-14.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.26
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)
1.32
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
6
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