![CAS 72678-96-7 2-BENZO[D]1,3-DIOXOLEN-5-YL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2123398.gif)
CAS RN: 72678-96-7
2-BENZO[D]1,3-DIOXOLEN-5-YL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS72678-96-7
- Purity/Analytical Methods: >99.0%
72678-96-7 / 2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
Basic Information
CAS
72678-96-7
Multi CAS
Yes
Molecular Formula
C11H11NO4S
Molecular Weight
253.280000
Exact Mass
253.040879
InChI
InChI=1S/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)
InChIKey
XFGXAJCIOOXIGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.32
TPSA
67.79
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
-1
Consensus LogP
0.42
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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