![CAS 438613-29-7 6-BROMO-3-CHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/438613-29-7.gif)
CAS RN: 438613-29-7
6-BROMO-3-CHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-151943
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 | Shenzhen | Inquiry |
438613-29-7 / 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid
Basic Information
CAS
438613-29-7
Multi CAS
No
Molecular Formula
C9H4BRCLO2S
Molecular Weight
291.550000
Exact Mass
289.880390
InChI
InChI=1S/C9H4BrClO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKey
YTGVICLKMKCFAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.49
TPSA
37.3
LogP / Solubility
WLOGP
4.02
MLOGP
3.54
XLogP3
4.1
Consensus LogP
3.89
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
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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