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CAS 53282-28-3 (E,E)-[3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienyl]triphenylphosphonium chloride molecular structure lightbox
CAS RN: 53282-28-3

(E,E)-[3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienyl]triphenylphosphonium chloride

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Batchno.20260215 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS53282-28-3
  • Purity/Analytical Methods: >99.0%
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53282-28-3 / [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium chloride

Standard CAS: 53282-28-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53282-28-3
Multi CAS
Yes
Molecular Formula
C33H38CLP
Molecular Weight
501.100000
Exact Mass
500.239966
InChI
InChI=1S/C33H38P.ClH/c1-27(22-23-32-28(2)15-14-25-33(32,3)4)24-26-34(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31;/h5-13,16-24H,14-15,25-26H2,1-4H3;1H/q+1;/p-1/b23-22+,27-24+;
InChIKey
CWNBBYCRJLETKC-IUKQBHTCSA-M

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
153.24
TPSA
0.0000

LogP / Solubility

WLOGP
5.01
MLOGP
4.45
XLogP3
5.01
Consensus LogP
4.82
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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