![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 RN: 550998-57-7
5,7-DIFLUORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-162942
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 | Shenzhen | Inquiry |
550998-57-7 / methyl 5,7-difluoro-1-benzothiophene-2-carboxylate
Basic Information
CAS
550998-57-7
Multi CAS
No
Molecular Formula
C10F2H6O2S
Molecular Weight
228.220000
Exact Mass
228.005657
InChI
InChI=1S/C10H6F2O2S/c1-14-10(13)8-3-5-2-6(11)4-7(12)9(5)15-8/h2-4H,1H3
InChIKey
HNNKYRXXKVKBDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.08
TPSA
26.3
LogP / Solubility
WLOGP
2.97
MLOGP
2.61
XLogP3
3.3
Consensus LogP
2.96
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.01
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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