![CAS 826995-60-2 4-broMo-6-fluorobenzo[b]thiophene-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/826995-60-2.gif)
CAS RN: 826995-60-2
4-broMo-6-fluorobenzo[b]thiophene-2-carboxylic acid
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.20250715 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS826995-60-2
- Purity/Analytical Methods: >99.0%
826995-60-2 / 4-bromo-6-fluoro-1-benzothiophene-2-carboxylic acid
Basic Information
CAS
826995-60-2
Multi CAS
No
Molecular Formula
BC9H4O2RfS
Molecular Weight
275.100000
Exact Mass
273.909940
InChI
InChI=1S/C9H4BrFO2S/c10-6-1-4(11)2-7-5(6)3-8(14-7)9(12)13/h1-3H,(H,12,13)
InChIKey
PXGFZIQMCBVBMJ-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
56.44
TPSA
37.3
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.4
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
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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