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CAS 118026-77-0 [4-(Ethoxycarbonyl)butyl]triphenylphosphonium bromide molecular structure lightbox
CAS RN: 118026-77-0

[4-(Ethoxycarbonyl)butyl]triphenylphosphonium bromide

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Batchno.20260611 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS118026-77-0
  • Purity/Analytical Methods: >99.0%
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118026-77-0 / (5-ethoxy-5-oxopentyl)-triphenylphosphanium bromide

DTXSID10378606 | (5-Ethoxy-5-oxopentyl)(triphenyl)phosphanium bromide | RefChem:209448

Standard CAS: 118026-77-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118026-77-0
Multi CAS
No
Molecular Formula
C25H28BrO2P
Molecular Weight
471.400000
Exact Mass
470.101030
SMILES
CCOC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI
InChI=1S/C25H28O2P.BrH/c1-2-27-25(26)20-12-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1
InChIKey
WIZBVXRRVWMYTB-UHFFFAOYSA-M
Synonyms
DTXSID10378606 (5-Ethoxy-5-oxopentyl)(triphenyl)phosphanium bromide RefChem:209448 DTXCID10329633 (4-ETHOXYCARBONYLBUTYL)TRIPHENYLPHOSPHONIUM BROMIDE

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
120.5
TPSA
26.3

LogP / Solubility

WLOGP
1.72
MLOGP
1.54
XLogP3
1.72
Consensus LogP
1.66
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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