CAS RN: 17452-79-8
1,3,4-Oxathiazol-2-one, 5-(4-chlorophenyl)-
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.20250114 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS17452-79-8
- Purity/Analytical Methods: >99.0%
17452-79-8 / 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one
Basic Information
CAS
17452-79-8
Multi CAS
No
Molecular Formula
C8H4ClNO2S
Molecular Weight
213.640000
Exact Mass
212.965127
SMILES
C1=CC(=CC=C1C2=NSC(=O)O2)Cl
InChI
InChI=1S/C8H4ClNO2S/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H
InChIKey
FHAPVFFWHRPZFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
51.1
TPSA
43.1
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-2.31
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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