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: 5g
- Available purity: ＞95%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
709-49-9 / 1-iodo-2,4-dinitrobenzene
Basic Information
CAS
709-49-9
Multi CAS
Yes
Molecular Formula
C6H3In2O4
Molecular Weight
294.000000
Exact Mass
293.913750
InChI
InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey
FXMKXMJLXRTQSW-UHFFFAOYSA-N
Physical Properties
Physical Description
Yellow powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.47
TPSA
86.28
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.09
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
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
