![CAS 202821-81-6 3-[(5-CHLORO-2-HYDROXYPHENYL)METHYL]-5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2(3H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/202821-81-6.gif)
CAS RN: 202821-81-6
3-[(5-CHLORO-2-HYDROXYPHENYL)METHYL]-5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2(3H)-ONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250527 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-095479
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
202821-81-6 / 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
Basic Information
CAS
202821-81-6
Multi CAS
No
Molecular Formula
C16H10ClF3N2O3
Molecular Weight
370.710000
Exact Mass
370.033204
SMILES
C1=CC(=CC=C1C2=NN(C(=O)O2)CC3=C(C=CC(=C3)Cl)O)C(F)(F)F
InChI
InChI=1S/C16H10ClF3N2O3/c17-12-5-6-13(23)10(7-12)8-22-15(24)25-14(21-22)9-1-3-11(4-2-9)16(18,19)20/h1-7,23H,8H2
InChIKey
QKOWACXSXTXRKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.42
TPSA
68.26
LogP / Solubility
WLOGP
3.93
MLOGP
3.48
XLogP3
4.3
Consensus LogP
3.9
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P405, and P501
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