![CAS 85583-54-6 5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/e0951-jpgcontextbwfzdgvyfhjvb3r8mju3otb8aw1hz2uvanblz3xommuvadfmlzg5mza1mzu1mzg3mtgvrta5nteuanbnfdm0mzayytg3mme3odfinzdimjmxowy0yjm4mjjhmgu3ymq2zjyyywrln2yyndm4ndu2njhmndy2zgi3zdc2mze.jpeg)
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 |
85583-54-6 / 5-ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine
Basic Information
CAS
85583-54-6
Multi CAS
No
Molecular Formula
C15H16N2O3
Molecular Weight
272.300000
Exact Mass
272.116092
InChI
InChI=1S/C15H16N2O3/c1-2-12-3-4-13(16-11-12)9-10-20-15-7-5-14(6-8-15)17(18)19/h3-8,11H,2,9-10H2,1H3
InChIKey
KGCCHRPMSPXKJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
75.91
TPSA
65.26
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
