CAS RN: 51360-57-7
3-Acetyl-2-benzothiazolone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250430 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS51360-57-7
- Purity/Analytical Methods: >99.0%
51360-57-7 / 3-acetyl-1,3-benzothiazol-2-one
Basic Information
CAS
51360-57-7
Multi CAS
No
Molecular Formula
C9H7NO2S
Molecular Weight
193.220000
Exact Mass
193.019750
InChI
InChI=1S/C9H7NO2S/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
InChIKey
PRMLFIZLUYYHCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
4
Molar refractivity
52.39
TPSA
39.07
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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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