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
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1126425-84-0 / 1-bromo-3-iodo-2-nitrobenzene
1-BROMO-3-IODO-2-NITROBENZENE | 2-Bromo-6-iodonitrobenzene | MFCD18391758
Basic Information
CAS
1126425-84-0
Multi CAS
No
Molecular Formula
C6H3BrINO2
Molecular Weight
327.900000
Exact Mass
326.839190
SMILES
C1=CC(=C(C(=C1)I)[N+](=O)[O-])Br
InChI
InChI=1S/C6H3BrINO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
InChIKey
CMXDVNRQFNSTCY-UHFFFAOYSA-N
Synonyms
1-BROMO-3-IODO-2-NITROBENZENE
2-Bromo-6-iodonitrobenzene
MFCD18391758
SCHEMBL1056952
AKOS026671178
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.51
TPSA
43.14
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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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