![CAS 898562-94-2 Quinoline, 2-[[4-[1-methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy]methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898562-94-2.gif)
CAS RN: 898562-94-2
Quinoline, 2-[[4-[1-methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy]methyl]-
- Product code: SSC-201964
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
898562-94-2 / 2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
Basic Information
CAS
898562-94-2
Multi CAS
No
Molecular Formula
C25H20N4O
Molecular Weight
392.500000
Exact Mass
392.163711
InChI
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
InChIKey
AZEXWHKOMMASPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
27
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
117.95
TPSA
52.83
LogP / Solubility
WLOGP
5.28
MLOGP
4.67
XLogP3
4.2
Consensus LogP
4.72
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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