![CAS 154057-58-6 [2-Cyclopropyl-4-(4-fluorophenyl)-quinolin-3-ylmethyl]-triphenyl-phosphonium bromido molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/154057-58-6.gif)
CAS RN: 154057-58-6
[2-Cyclopropyl-4-(4-fluorophenyl)-quinolin-3-ylmethyl]-triphenyl-phosphonium bromido
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-063450
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: ＞97%
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
154057-58-6 / [2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium bromide
Basic Information
CAS
154057-58-6
Multi CAS
No
Molecular Formula
C37H30BrFNP
Molecular Weight
618.500000
Exact Mass
617.128330
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2C[P+](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=C(C=C7)F.[Br-]
InChI
InChI=1S/C37H30FNP.BrH/c38-29-24-22-27(23-25-29)36-33-18-10-11-19-35(33)39-37(28-20-21-28)34(36)26-40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32;/h1-19,22-25,28H,20-21,26H2;1H/q+1;/p-1
InChIKey
NLIQETRDGNRDCT-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
34
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
167.96
TPSA
12.89
LogP / Solubility
WLOGP
5.42
MLOGP
4.82
XLogP3
5.42
Consensus LogP
5.22
Log S (ESOL)
-7.24
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.02
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)
-2.65
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
6
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