CAS RN: 123158-76-9
3-chloro-5-iodonitrobenzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260105 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS123158-76-9
- Purity/Analytical Methods: >99.0%
123158-76-9 / 1-chloro-3-iodo-5-nitrobenzene
Basic Information
CAS
123158-76-9
Multi CAS
No
Molecular Formula
C6H3ClINO2
Molecular Weight
283.450000
Exact Mass
282.889700
SMILES
C1=C(C=C(C=C1Cl)I)[N+](=O)[O-]
InChI
InChI=1S/C6H3ClINO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
InChIKey
MHCNYROPQXSCSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.82
TPSA
43.14
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.42
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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