CAS RN: 170702-05-3
5,5′-Dibromo-3,3′-dihexyl-2,2′-bithiophene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250407 | 200mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTD4183
- Purity/Analytical Methods: >97.0%(GC)
170702-05-3 / 5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene
Basic Information
CAS
170702-05-3
Multi CAS
No
Molecular Formula
C20H28Br2S2
Molecular Weight
492.400000
Exact Mass
491.997870
SMILES
CCCCCCC1=C(SC(=C1)Br)C2=C(C=C(S2)Br)CCCCCC
InChI
InChI=1S/C20H28Br2S2/c1-3-5-7-9-11-15-13-17(21)23-19(15)20-16(14-18(22)24-20)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
MMSTXAGVEKUBED-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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