CAS RN: 797054-15-0
1-(5-Fluoro-2-hydroxyphenyl)-2-(triphenylphosphoranylidene)ethanone
- Product code: SSC-188827
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
797054-15-0 / 1-(5-fluoro-2-hydroxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
Basic Information
CAS
797054-15-0
Multi CAS
No
Molecular Formula
C26FH20O2P
Molecular Weight
414.400000
Exact Mass
414.118495
InChI
InChI=1S/C26H20FO2P/c27-20-16-17-25(28)24(18-20)26(29)19-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,28H
InChIKey
XUVGTEJRTSLISN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
123.61
TPSA
37.3
LogP / Solubility
WLOGP
4.51
MLOGP
3.99
XLogP3
5.5
Consensus LogP
4.67
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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