![CAS 1426829-76-6 “2,6-Dibromo-4,4-bis(6-bromohexyl)-4H-cyclopenta[2,1-b:3,4-b’]dithiophene” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1426829-76-6.gif)
CAS RN: 1426829-76-6
“2,6-Dibromo-4,4-bis(6-bromohexyl)-4H-cyclopenta[2,1-b:3,4-b’]dithiophene”
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260615 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1426829-76-6
- Purity/Analytical Methods: >99.0%
1426829-76-6 / 4,10-dibromo-7,7-bis(6-bromohexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
Basic Information
CAS
1426829-76-6
Multi CAS
No
Molecular Formula
C21H26Br4S2
Molecular Weight
662.200000
Exact Mass
661.816840
SMILES
C1=C(SC2=C1C(C3=C2SC(=C3)Br)(CCCCCCBr)CCCCCCBr)Br
InChI
InChI=1S/C21H26Br4S2/c22-11-7-3-1-5-9-21(10-6-2-4-8-12-23)15-13-17(24)26-19(15)20-16(21)14-18(25)27-20/h13-14H,1-12H2
InChIKey
CMTNJBPNMREODH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
137.57
TPSA
56.5000
LogP / Solubility
WLOGP
10.29
MLOGP
9.11
XLogP3
11
Consensus LogP
10.13
Log S (ESOL)
-9.91
Class (ESOL)
Insoluble
Log S (Ali)
-12.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.55
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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