CAS RN: 82633-79-2
2-methyl-4,5-trimethylene-4-isothiazolin-3-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250423 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS82633-79-2
- Purity/Analytical Methods: >99.0%
82633-79-2 / 2-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]thiazol-3-one
Basic Information
CAS
82633-79-2
Multi CAS
No
Molecular Formula
C7H9NOS
Molecular Weight
155.220000
Exact Mass
155.040485
InChI
InChI=1S/C7H9NOS/c1-8-7(9)5-3-2-4-6(5)10-8/h2-4H2,1H3
InChIKey
PZOGAKOZVSTZSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
H-bond acceptors
3
Molar refractivity
41.59
TPSA
22
LogP / Solubility
WLOGP
0.94
MLOGP
0.82
XLogP3
0.7
Consensus LogP
0.82
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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