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CAS 50479-11-3 [3-(Ethoxycarbonyl)propyl]triphenylphosphonium Bromide molecular structure lightbox
CAS RN: 50479-11-3

[3-(Ethoxycarbonyl)propyl]triphenylphosphonium Bromide

  • Product code: SSC-157017
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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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 50479-11-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

50479-11-3 / (4-ethoxy-4-oxobutyl)-triphenylphosphanium bromide

Standard CAS: 50479-11-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50479-11-3
Multi CAS
Yes
Molecular Formula
C24H26BRO2P
Molecular Weight
457.300000
Exact Mass
456.085380
InChI
InChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
InChIKey
JPZMNVPVVYVXAD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
115.88
TPSA
26.3

LogP / Solubility

WLOGP
1.33
MLOGP
1.2
XLogP3
1.33
Consensus LogP
1.29
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.57

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
2.5

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