CAS RN: 883-50-1
3-(2-OXO-BENZOTHIAZOL-3-YL)-PROPIONIC 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.20251008 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS883-50-1
- Purity/Analytical Methods: >99.0%
883-50-1 / 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid
Basic Information
CAS
883-50-1
Multi CAS
No
Molecular Formula
C10H9NO3S
Molecular Weight
223.250000
Exact Mass
223.030314
InChI
InChI=1S/C10H9NO3S/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)
InChIKey
MNJIHLQXWFMJRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.34
TPSA
59.3
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.5
Consensus LogP
1.47
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.99
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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