![CAS 816463-37-3 8-(benzyloxy)-2-(5-((3-methyloxetan-3-yl)methoxy)-1H-benzo[d]imidazol-1-yl)quinoline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/816463-37-3.gif)
CAS RN: 816463-37-3
8-(benzyloxy)-2-(5-((3-methyloxetan-3-yl)methoxy)-1H-benzo[d]imidazol-1-yl)quinoline
- Product code: SSC-190034
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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
816463-37-3 / N-[4-[(3-methyloxetan-3-yl)methoxy]-2-nitrophenyl]-8-phenylmethoxyquinolin-2-amine
Basic Information
CAS
816463-37-3
Multi CAS
Yes
Molecular Formula
C27H25N3O5
Molecular Weight
471.500000
Exact Mass
471.179421
InChI
InChI=1S/C27H25N3O5/c1-27(16-33-17-27)18-35-21-11-12-22(23(14-21)30(31)32)28-25-13-10-20-8-5-9-24(26(20)29-25)34-15-19-6-3-2-4-7-19/h2-14H,15-18H2,1H3,(H,28,29)
InChIKey
DZXWNUQNMRNACR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
22
Fraction Csp3
0.22
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
133.32
TPSA
95.75
LogP / Solubility
WLOGP
5.88
MLOGP
5.21
XLogP3
6.2
Consensus LogP
5.76
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42
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
3.5
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