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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1000574-05-9 / 1-bromo-2,3-dichloro-4-iodobenzene
1-bromo-2,3-dichloro-4-iodobenzene | 1000574-05-9 | 1-Bromo-2,3-dichloro-4-iodo-benzene
Basic Information
CAS
1000574-05-9
Multi CAS
No
Molecular Formula
C6H2BrCl2I
Molecular Weight
351.790000
Exact Mass
349.776170
SMILES
C1=CC(=C(C(=C1Br)Cl)Cl)I
InChI
InChI=1S/C6H2BrCl2I/c7-3-1-2-4(10)6(9)5(3)8/h1-2H
InChIKey
QLCWCMZDBOFHSG-UHFFFAOYSA-N
Synonyms
1-bromo-2,3-dichloro-4-iodobenzene
1000574-05-9
1-Bromo-2,3-dichloro-4-iodo-benzene
4-Bromo-2,3-dichloroiodobenzene
MFCD09878189
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Molar refractivity
56.88
TPSA
0.0000
LogP / Solubility
WLOGP
4.36
MLOGP
3.86
XLogP3
4.5
Consensus LogP
4.24
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
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
