![CAS 1024594-86-2 4,6-Dibromothieno[3,4-b]thiophene-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1024594-86-2.gif)
CAS RN: 1024594-86-2
4,6-Dibromothieno[3,4-b]thiophene-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-003722
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1024594-86-2 / 4,6-dibromothieno[2,3-c]thiophene-2-carboxylic acid
4,6-Dibromothieno[3,4-b]thiophene-2-carboxylic acid | 4,6-dibromothieno[2,3-c]thiophene-2-carboxylic acid | MFCD19440952
Basic Information
CAS
1024594-86-2
Multi CAS
No
Molecular Formula
C7H2Br2O2S2
Molecular Weight
342.000000
Exact Mass
341.784250
SMILES
C1=C(SC2=C(SC(=C21)Br)Br)C(=O)O
InChI
InChI=1S/C7H2Br2O2S2/c8-5-2-1-3(7(10)11)12-4(2)6(9)13-5/h1H,(H,10,11)
InChIKey
LZZZIBXZKLAXSO-UHFFFAOYSA-N
Synonyms
4,6-Dibromothieno[3,4-b]thiophene-2-carboxylic acid
4,6-dibromothieno[2,3-c]thiophene-2-carboxylic acid
MFCD19440952
C7H2Br2O2S2
Thieno[3,4-b]thiophene-2-carboxylic acid, 4,6-dibromo-
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.06
TPSA
37.3
LogP / Solubility
WLOGP
4.19
MLOGP
3.7
XLogP3
4.5
Consensus LogP
4.13
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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