CAS RN: 1242336-59-9
4-Bromo-5-ethoxy-2-nitroaniline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260525 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1242336-59-9
- Purity/Analytical Methods: >99.0%
1242336-59-9 / 4-bromo-5-ethoxy-2-nitroaniline
Basic Information
CAS
1242336-59-9
Multi CAS
No
Molecular Formula
C8H9BrN2O3
Molecular Weight
261.070000
Exact Mass
259.979650
SMILES
CCOC1=C(C=C(C(=C1)N)[N+](=O)[O-])Br
InChI
InChI=1S/C8H9BrN2O3/c1-2-14-8-4-6(10)7(11(12)13)3-5(8)9/h3-4H,2,10H2,1H3
InChIKey
VZUYPQXQCGVAFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.38
TPSA
78.39
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.7
Consensus LogP
2.37
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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