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: 1g, 5g, 10g, 25g
- Available purity: ≥97%
- 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.
5446-05-9 / 4-chloro-1-iodo-2-nitrobenzene
Basic Information
CAS
5446-05-9
Multi CAS
Yes
Molecular Formula
C7H3LiNO2
Molecular Weight
283.450000
Exact Mass
282.889700
InChI
InChI=1S/C6H3ClINO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
InChIKey
ZLQFWQOAQQBLLZ-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
3.3
Consensus LogP
2.89
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
