CAS RN: 826990-64-1
3-Benzofurancarboxylicacid,5-fluoro-2-methyl-,ethylester(9CI)
- Product code: SSC-190742
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 | Hong Kong | Inquiry |
826990-64-1 / ethyl 5-fluoro-2-methyl-1-benzofuran-3-carboxylate
Basic Information
CAS
826990-64-1
Multi CAS
No
Molecular Formula
C12FH11O3
Molecular Weight
222.210000
Exact Mass
222.069222
InChI
InChI=1S/C12H11FO3/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11/h4-6H,3H2,1-2H3
InChIKey
UPOGCHBABZRMQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.87
TPSA
39.44
LogP / Solubility
WLOGP
3.06
MLOGP
2.69
XLogP3
3
Consensus LogP
2.92
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.91
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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