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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 | Shanghai | Inquiry |
100191-20-6 / 1,4-dibromo-2,3-dichlorobenzene
1,4-Dibromo-2,3-dichlorobenzene | MFCD09878188 | 1,4-DibroMo-2,3-dichloro-benzene
Basic Information
CAS
100191-20-6
Multi CAS
No
Molecular Formula
C6H2Br2Cl2
Molecular Weight
304.790000
Exact Mass
303.787980
SMILES
C1=CC(=C(C(=C1Br)Cl)Cl)Br
InChI
InChI=1S/C6H2Br2Cl2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
InChIKey
YKQCCQSRNJMDMD-UHFFFAOYSA-N
Synonyms
1,4-Dibromo-2,3-dichlorobenzene
MFCD09878188
1,4-DibroMo-2,3-dichloro-benzene
SCHEMBL28584478
DTXSID701304119
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Molar refractivity
51.86
TPSA
0.0000
LogP / Solubility
WLOGP
4.52
MLOGP
3.99
XLogP3
4.8
Consensus LogP
4.44
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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
No
Log Kp (skin permeation)
-1.37
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
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