![CAS 88791-12-2 4-bromo-7-methoxybenzo[b]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/88791-12-2.gif)
CAS RN: 88791-12-2
4-bromo-7-methoxybenzo[b]thiophene
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.20250303 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS88791-12-2
- Purity/Analytical Methods: >99.0%
88791-12-2 / 4-bromo-7-methoxy-1-benzothiophene
Basic Information
CAS
88791-12-2
Multi CAS
No
Molecular Formula
C9H7BROS
Molecular Weight
243.120000
Exact Mass
241.940100
InChI
InChI=1S/C9H7BrOS/c1-11-8-3-2-7(10)6-4-5-12-9(6)8/h2-5H,1H3
InChIKey
JDQJXKNZMCWVKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.08
TPSA
9.23
LogP / Solubility
WLOGP
3.67
MLOGP
3.24
XLogP3
3.6
Consensus LogP
3.5
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-1.6
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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