CAS RN: 21969-05-1
1-(4-Iodophenoxy)-4-nitrobenzene
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.20250528 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21969-05-1
- Purity/Analytical Methods: >99.0%
21969-05-1 / 1-(4-iodophenoxy)-4-nitrobenzene
Basic Information
CAS
21969-05-1
Multi CAS
No
Molecular Formula
C12H8INO3
Molecular Weight
341.100000
Exact Mass
340.954890
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)I
InChI
InChI=1S/C12H8INO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
InChIKey
HVIBZWDKOFXLDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
72.33
TPSA
52.37
LogP / Solubility
WLOGP
3.99
MLOGP
3.53
XLogP3
4.5
Consensus LogP
4.01
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.97
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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