![CAS 61689-39-2 3-(4-Chlorophenyl)-[1,2,4]thiadiazole-5-carboxylic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/61689-39-2.png)
CAS RN: 61689-39-2
3-(4-Chlorophenyl)-[1,2,4]thiadiazole-5-carboxylic acid ethyl ester
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.20250405 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: LINC928904
61689-39-2 / ethyl 3-(4-chlorophenyl)-1,2,4-thiadiazole-5-carboxylate
Basic Information
CAS
61689-39-2
Multi CAS
No
Molecular Formula
C11H9CLN2O2S
Molecular Weight
268.720000
Exact Mass
268.007326
InChI
InChI=1S/C11H9ClN2O2S/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKey
XLXBKIDFOLUUHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
66.31
TPSA
52.08
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.6
Consensus LogP
3.11
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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