![CAS 188240-63-3 3-Bromo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/188240-63-3.gif)
CAS RN: 188240-63-3
3-Bromo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS188240-63-3
- Purity/Analytical Methods: >99.0%
188240-63-3 / 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
Basic Information
CAS
188240-63-3
Multi CAS
No
Molecular Formula
C9H9BrO2S
Molecular Weight
261.140000
Exact Mass
259.950660
SMILES
C1CCC2=C(SC(=C2C1)C(=O)O)Br
InChI
InChI=1S/C9H9BrO2S/c10-8-6-4-2-1-3-5(6)7(13-8)9(11)12/h1-4H2,(H,11,12)
InChIKey
GTEYDYFYADFBHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.62
TPSA
37.3
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
3.9
Consensus LogP
3.24
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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