![CAS 550998-55-5 7-TRIFLUOROMETHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/550998-55-5.gif)
CAS RN: 550998-55-5
7-TRIFLUOROMETHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-162940
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 | Beijing | Inquiry |
550998-55-5 / methyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
Basic Information
CAS
550998-55-5
Multi CAS
No
Molecular Formula
C11F3H7O2S
Molecular Weight
260.230000
Exact Mass
260.011885
InChI
InChI=1S/C11H7F3O2S/c1-16-10(15)8-5-6-3-2-4-7(9(6)17-8)11(12,13)14/h2-5H,1H3
InChIKey
WONOABLALBFIRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.17
TPSA
26.3
LogP / Solubility
WLOGP
3.71
MLOGP
3.27
XLogP3
4
Consensus LogP
3.66
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
METHYL 7-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE
- CAS RN: 550998-56-6
- Product Code: SSC-162941
-
5,7-DIFLUORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 550998-57-7
- Product Code: SSC-162942
-
6-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 550998-58-8
- Product Code: SSC-162943
-
-
7-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid
- CAS RN: 550998-66-8
- Product Code: SSC-162946
-
![CAS 550998-57-7 5,7-DIFLUORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/550998-57-7.gif)
![CAS 550998-58-8 6-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/550998-58-8.gif)
![CAS 550998-66-8 7-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4958257.gif)
![CAS 550998-67-9 7-Fluorobenzo[b]thiophene-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/550998-67-9.gif)