![CAS 199339-71-4 4-hydroxy-benzo[b]thiophene-7-carboxaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/199339-71-4.gif)
CAS RN: 199339-71-4
4-hydroxy-benzo[b]thiophene-7-carboxaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250324 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS199339-71-4
- Purity/Analytical Methods: >99.0%
199339-71-4 / 4-hydroxy-1-benzothiophene-7-carbaldehyde
Basic Information
CAS
199339-71-4
Multi CAS
No
Molecular Formula
C9H6O2S
Molecular Weight
178.210000
Exact Mass
178.008851
SMILES
C1=CC(=C2C=CSC2=C1C=O)O
InChI
InChI=1S/C9H6O2S/c10-5-6-1-2-8(11)7-3-4-12-9(6)7/h1-5,11H
InChIKey
JXQGDDMZTWHASG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.88
TPSA
37.3
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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