CAS RN: 53213-26-6
PHENETHYLTRIPHENYLPHOSPHONIUM BROMIDE
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-160421
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: 0.1g, 0.25g, 1g, 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.
53213-26-6 / triphenyl(2-phenylethyl)phosphanium bromide
Basic Information
CAS
53213-26-6
Multi CAS
Yes
Molecular Formula
C26H24BRP
Molecular Weight
447.300000
Exact Mass
446.079900
InChI
InChI=1S/C26H24P.BrH/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKey
WOPGHMKDMNSLIR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
120.16
TPSA
0.0000
LogP / Solubility
WLOGP
2.23
MLOGP
1.99
XLogP3
2.23
Consensus LogP
2.15
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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
No
Log Kp (skin permeation)
-3.87
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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