![CAS 1781825-71-5 Benzo[b]thiophene, 3-bromo-5-fluoro-4-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1781825-71-5.gif)
CAS RN: 1781825-71-5
Benzo[b]thiophene, 3-bromo-5-fluoro-4-methyl-
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.20250413 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1781825-71-5
- Purity/Analytical Methods: >99.0%
1781825-71-5 / 3-bromo-5-fluoro-4-methyl-1-benzothiophene
Basic Information
CAS
1781825-71-5
Multi CAS
No
Molecular Formula
C9H6BrFS
Molecular Weight
245.110000
Exact Mass
243.935760
SMILES
CC1=C(C=CC2=C1C(=CS2)Br)F
InChI
InChI=1S/C9H6BrFS/c1-5-7(11)2-3-8-9(5)6(10)4-12-8/h2-4H,1H3
InChIKey
LGCKIVMYMCJGPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
1
Molar refractivity
54.22
TPSA
28.2000
LogP / Solubility
WLOGP
4.11
MLOGP
3.62
XLogP3
4.1
Consensus LogP
3.94
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-1.3
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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