CAS RN: 214493-03-5
5,5′-Dibromo-4,4′-dihexyl-2,2′-bithiophene
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-102851
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 |
214493-03-5 / 2-bromo-5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophene
Basic Information
CAS
214493-03-5
Multi CAS
No
Molecular Formula
C20H28Br2S2
Molecular Weight
492.400000
Exact Mass
491.997870
SMILES
CCCCCCC1=C(SC(=C1)C2=CC(=C(S2)Br)CCCCCC)Br
InChI
InChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(23-19(15)21)18-14-16(20(22)24-18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
MWUMRWQISLASDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
118.72
TPSA
56.5000
LogP / Solubility
WLOGP
9.25
MLOGP
8.17
XLogP3
11
Consensus LogP
9.47
Log S (ESOL)
-8.3
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.86
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)
0.84
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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