CAS RN: 4692-94-8
N-(2-BENZOTHIAZOLYL)-ACETOACETAMIDE
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.20250731 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS4692-94-8
- Purity/Analytical Methods: >99.0%
4692-94-8 / N-(1,3-benzothiazol-2-yl)-3-oxobutanamide
Basic Information
CAS
4692-94-8
Multi CAS
No
Molecular Formula
C11H10N2O2S
Molecular Weight
234.280000
Exact Mass
234.046299
InChI
InChI=1S/C11H10N2O2S/c1-7(14)6-10(15)13-11-12-8-4-2-3-5-9(8)16-11/h2-5H,6H2,1H3,(H,12,13,15)
InChIKey
KRVAVIMTIIEASB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.55
TPSA
59.06
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS4693-01-0
- Purity/Analytical method: >99.0%
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