CAS RN: 5493-71-0
2-Chloro-1-ethoxy-4-nitrobenzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260210 | 100mg / 250mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS5493-71-0
- Purity/Analytical Methods: >99.0%
5493-71-0 / 2-chloro-1-ethoxy-4-nitrobenzene
Basic Information
CAS
5493-71-0
Multi CAS
No
Molecular Formula
C8H8CLNO3
Molecular Weight
201.610000
Exact Mass
201.019271
InChI
InChI=1S/C8H8ClNO3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2H2,1H3
InChIKey
VKLNEPUDOYKJDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.28
TPSA
52.37
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
3.2
Consensus LogP
2.73
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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