![CAS 885477-83-8 Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]me molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885477-83-8.gif)
CAS RN: 885477-83-8
Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]me
- Product code: SSC-199475
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
885477-83-8 / [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium bromide
Basic Information
CAS
885477-83-8
Multi CAS
Yes
Molecular Formula
BC34H34N3O2PRfS
Molecular Weight
678.600000
Exact Mass
677.127680
InChI
InChI=1S/C34H34FN3O2PS.BrH/c1-25(2)32-31(33(26-20-22-27(35)23-21-26)37-34(36-32)38(3)42(4,39)40)24-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30;/h5-23,25H,24H2,1-4H3;1H/q+1;/p-1
InChIKey
GGEHQGAHLWFTET-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
30
Fraction Csp3
0.18
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
173.61
TPSA
63.16
LogP / Solubility
WLOGP
3.3
MLOGP
2.96
XLogP3
3.3
Consensus LogP
3.19
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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