![CAS 731001-99-3 5-[(2-FLUOROPHENOXY)METHYL]-1,3,4-OXADIAZOLE-2-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0407333.gif)
CAS RN: 731001-99-3
5-[(2-FLUOROPHENOXY)METHYL]-1,3,4-OXADIAZOLE-2-THIOL
- Product code: SSC-182562
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
731001-99-3 / 5-[(2-fluorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione
Basic Information
CAS
731001-99-3
Multi CAS
No
Molecular Formula
C9FH7N2O2S
Molecular Weight
226.230000
Exact Mass
226.021227
InChI
InChI=1S/C9H7FN2O2S/c10-6-3-1-2-4-7(6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)
InChIKey
GUBJWMWRDXXNGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.42
TPSA
51.05
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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