CAS RN: 1228763-43-6
(2-fluoro-4-methylbenzyl)triphenylphosphonium bromide(WXC06852)
- Product code: SSC-026519
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1228763-43-6 / (2-fluoro-4-methylphenyl)methyl-triphenylphosphanium bromide
Basic Information
CAS
1228763-43-6
Multi CAS
No
Molecular Formula
C26H23BrFP
Molecular Weight
465.300000
Exact Mass
464.070480
SMILES
CC1=CC(=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)F.[Br-]
InChI
InChI=1S/C26H23FP.BrH/c1-21-17-18-22(26(27)19-21)20-28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;/h2-19H,20H2,1H3;1H/q+1;/p-1
InChIKey
WELZOHZKYSFFIM-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
119.99
TPSA
0.0000
LogP / Solubility
WLOGP
2.63
MLOGP
2.35
XLogP3
2.63
Consensus LogP
2.54
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.69
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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