![CAS 1258459-49-2 2,7-dibromobenzo[1,2-b:6,5-b’]dithiophene-4,5-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258459-49-2.gif)
CAS RN: 1258459-49-2
2,7-dibromobenzo[1,2-b:6,5-b’]dithiophene-4,5-dione
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260403 | 100mg | Out of stock | Inquiry | ||
| Batchno.20250201 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
| Batchno.20250323 | 1g | In stock | Chengdu | Inquiry | |
| Batchno.20260315 | 250mg | In stock | Tianjin | Inquiry | |
| Batchno.20250416 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS1258459-49-2
- Purity/Analytical Methods: >99.0%
1258459-49-2 / 2,7-dibromothieno[3,2-g][1]benzothiole-4,5-dione
Basic Information
CAS
1258459-49-2
Multi CAS
No
Molecular Formula
C10H2Br2O2S2
Molecular Weight
378.100000
Exact Mass
377.784250
SMILES
C1=C(SC2=C1C(=O)C(=O)C3=C2SC(=C3)Br)Br
InChI
InChI=1S/C10H2Br2O2S2/c11-5-1-3-7(13)8(14)4-2-6(12)16-10(4)9(3)15-5/h1-2H
InChIKey
LKBSNQXXSMCHSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
H-bond acceptors
4
Molar refractivity
71.69
TPSA
34.14
LogP / Solubility
WLOGP
4.38
MLOGP
3.88
XLogP3
4.1
Consensus LogP
4.12
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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