![CAS 39856-98-9 2-BroMobenzo[b]thiophene-3-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/39856-98-9.gif)
CAS RN: 39856-98-9
2-BroMobenzo[b]thiophene-3-carbaldehyde
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.20251227 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS39856-98-9
- Purity/Analytical Methods: >99.0%
39856-98-9 / 2-bromo-1-benzothiophene-3-carbaldehyde
Basic Information
CAS
39856-98-9
Multi CAS
No
Molecular Formula
C9H5BROS
Molecular Weight
241.110000
Exact Mass
239.924450
InChI
InChI=1S/C9H5BrOS/c10-9-7(5-11)6-3-1-2-4-8(6)12-9/h1-5H
InChIKey
VGDOLCVWJLNMHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.91
TPSA
17.07
LogP / Solubility
WLOGP
3.48
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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