![CAS 826995-55-5 4-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7956850.gif)
CAS RN: 826995-55-5
4-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid
- Product code: SSC-190744
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
826995-55-5 / 4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
Basic Information
CAS
826995-55-5
Multi CAS
No
Molecular Formula
C10F3H5O2S
Molecular Weight
246.210000
Exact Mass
245.996235
InChI
InChI=1S/C10H5F3O2S/c11-10(12,13)6-2-1-3-7-5(6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
InChIKey
BVVNCWBGCFGVAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.79
TPSA
37.3
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
3.7
Consensus LogP
3.5
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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)
-1.65
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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