![CAS 146578-99-6 2-Cyclopropyl-3-[(diphenylphosphinyl)methyl]-4-(4-fluorophenyl)quinoline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/146578-99-6.gif)
CAS RN: 146578-99-6
2-Cyclopropyl-3-[(diphenylphosphinyl)methyl]-4-(4-fluorophenyl)quinoline
- Product code: SSC-057567
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: 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
146578-99-6 / 2-cyclopropyl-3-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)quinoline
Basic Information
CAS
146578-99-6
Multi CAS
No
Molecular Formula
C31H25FNOP
Molecular Weight
477.500000
Exact Mass
477.165780
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2CP(=O)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)F
InChI
InChI=1S/C31H25FNOP/c32-24-19-17-22(18-20-24)30-27-13-7-8-14-29(27)33-31(23-15-16-23)28(30)21-35(34,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-14,17-20,23H,15-16,21H2
InChIKey
MZRARJFFURJVLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
28
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
142.57
TPSA
29.96
LogP / Solubility
WLOGP
7.43
MLOGP
6.57
XLogP3
6.6
Consensus LogP
6.87
Log S (ESOL)
-7.68
Class (ESOL)
Insoluble
Log S (Ali)
-8.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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