![CAS 1221821-39-1 6-bromo-4,4-dihexyl-4H-cyclopenta[1,2-b:5,4-b’]dithiophene-2-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1221821-39-1.gif)
CAS RN: 1221821-39-1
6-bromo-4,4-dihexyl-4H-cyclopenta[1,2-b:5,4-b’]dithiophene-2-carbaldehyde
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260626 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1221821-39-1
- Purity/Analytical Methods: >99.0%
1221821-39-1 / 10-bromo-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
Basic Information
CAS
1221821-39-1
Multi CAS
No
Molecular Formula
C22H29BrOS2
Molecular Weight
453.500000
Exact Mass
452.084320
SMILES
CCCCCCC1(C2=C(C3=C1C=C(S3)Br)SC(=C2)C=O)CCCCCC
InChI
InChI=1S/C22H29BrOS2/c1-3-5-7-9-11-22(12-10-8-6-4-2)17-13-16(15-24)25-20(17)21-18(22)14-19(23)26-21/h13-15H,3-12H2,1-2H3
InChIKey
HCURECRAYBRAJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.59
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
119.02
TPSA
17.07
LogP / Solubility
WLOGP
8.59
MLOGP
7.59
XLogP3
10.1
Consensus LogP
8.76
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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