CAS RN: 1246525-60-9
SR 1078
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250302 | 1ml | In stock | Inquiry |
- Product code: SSC-028689
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1246525-60-9 / N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(trifluoromethyl)benzamide
Basic Information
CAS
1246525-60-9
Multi CAS
No
Molecular Formula
C17H10F9NO2
Molecular Weight
431.250000
Exact Mass
431.056782
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)F
InChI
InChI=1S/C17H10F9NO2/c18-15(19,20)11-3-1-9(2-4-11)13(28)27-12-7-5-10(6-8-12)14(29,16(21,22)23)17(24,25)26/h1-8,29H,(H,27,28)
InChIKey
DUXWIYXHHGNUJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.85
TPSA
49.33
LogP / Solubility
WLOGP
5.27
MLOGP
4.67
XLogP3
4.8
Consensus LogP
4.91
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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