CAS RN: 54769-25-4
2-Oxo-5-chloro-2,3-dihydrobenzothiazole-3-acetic acid
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.20250510 | 10mg / 25mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54769-25-4
- Purity/Analytical Methods: >99.0%
54769-25-4 / 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
Basic Information
CAS
54769-25-4
Multi CAS
No
Molecular Formula
C9H6CLNO3S
Molecular Weight
243.670000
Exact Mass
242.975692
InChI
InChI=1S/C9H6ClNO3S/c10-5-1-2-7-6(3-5)11(4-8(12)13)9(14)15-7/h1-3H,4H2,(H,12,13)
InChIKey
MYTTVLWLGMIDQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.73
TPSA
59.3
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
2.1
Consensus LogP
1.83
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.93
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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