![CAS 1160823-76-6 n-Octyl 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/o0436-jpgcontextbwfzdgvyfhjvb3r8mzaxodn8aw1hz2uvanblz3xozwyvage2lzg5mze4nde0nzq1otavtza0mzyuanbnfgzhmwe4mze5ntnmztu3odbmnmnjzmqznti0mdlknwqwnmu0ztzimti1m2vkyjg4nthinjdjowy3mgixothiyzu.jpeg)
CAS RN: 1160823-76-6
n-Octyl 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate
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.20250629 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTO0436
- Purity/Analytical Methods: >94.0%(GC)
1160823-76-6 / octyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate
Octyl 4,6-dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate | octyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate | n-Octyl 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate
Basic Information
CAS
1160823-76-6
Multi CAS
No
Molecular Formula
C15H17Br2FO2S2
Molecular Weight
472.200000
Exact Mass
471.900030
SMILES
CCCCCCCCOC(=O)C1=C(C2=C(SC(=C2S1)Br)Br)F
InChI
InChI=1S/C15H17Br2FO2S2/c1-2-3-4-5-6-7-8-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16/h2-8H2,1H3
InChIKey
AXLMQOPQPUEOQD-UHFFFAOYSA-N
Synonyms
Octyl 4,6-dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate
octyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate
n-Octyl 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate
Thieno[3,4-b]thiophene-2-carboxylic acid, 4,6-dibromo-3-fluoro-, octyl ester
Octyl4,6-dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
8
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
98.72
TPSA
26.3
LogP / Solubility
WLOGP
7.14
MLOGP
6.32
XLogP3
8.4
Consensus LogP
7.29
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
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)
-0.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1237479-38-7 2-Ethylhexyl 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/e1040-jpgcontextbwfzdgvyfhjvb3r8mjgzodj8aw1hz2uvanblz3xommqvagqwlzg5mza1ndaxmjyymzgvrtewndauanbnfgu5owmyoti0zgqzmjk1nda2ymyzywyxndizmjnjotaymgfjnjzmnte3mgfizti2ztmyy2myztzjotkymzhjzwi.jpeg)
