![CAS 1297613-76-3 (11aR)-3,7-Bis[3,5-bis(trifluoromethyl)phenyl]-10,11,12,13-tetrahydro-5-hydroxy-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin 5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1297613-76-3.gif)
CAS RN: 1297613-76-3
(11aR)-3,7-Bis[3,5-bis(trifluoromethyl)phenyl]-10,11,12,13-tetrahydro-5-hydroxy-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin 5-oxide
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250224 | 100mg | In stock | Shanghai, Shenzhen, Chengdu | Inquiry |
| Batchno.20251207 | 1g | In stock | Chengdu | Inquiry |
| Batchno.20251127 | 250mg | In stock | Shanghai, Chengdu | Inquiry |
| Batchno.20250818 | 50mg | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20250401 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS1297613-76-3
- Purity/Analytical Methods: >99.0%
1297613-76-3 / 1,10-bis[3,5-bis(trifluoromethyl)phenyl]-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1297613-76-3
Multi CAS
No
Molecular Formula
C33H19F12O4P
Molecular Weight
738.500000
Exact Mass
738.082934
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)OP(=O)(OC6=C(C=CC1=C36)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C33H19F12O4P/c34-30(35,36)19-9-17(10-20(13-19)31(37,38)39)23-3-1-15-5-7-29-8-6-16-2-4-24(28(26(16)29)49-50(46,47)48-27(23)25(15)29)18-11-21(32(40,41)42)14-22(12-18)33(43,44)45/h1-4,9-14H,5-8H2,(H,46,47)
InChIKey
SZXXNKRVJAEGKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
152.27
TPSA
55.76
LogP / Solubility
WLOGP
11.15
MLOGP
9.87
XLogP3
10.4
Consensus LogP
10.47
Log S (ESOL)
-11.66
Class (ESOL)
Insoluble
Log S (Ali)
-13.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.95
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)
0.69
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
7
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