![CAS 750590-18-2 Tropodithietic acid [TDA] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/750590-18-2.gif)
CAS RN: 750590-18-2
Tropodithietic acid [TDA]
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.20251215 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS750590-18-2
- Purity/Analytical Methods: >99.0%
750590-18-2 / 3-oxo-8,9-dithiabicyclo[5.2.0]nona-1,4,6-triene-2-carboxylic acid
Basic Information
CAS
750590-18-2
Multi CAS
No
Molecular Formula
C8H4O3S2
Molecular Weight
212.200000
Exact Mass
211.960186
InChI
InChI=1S/C8H4O3S2/c9-4-2-1-3-5-7(13-12-5)6(4)8(10)11/h1-3H,(H,10,11)
InChIKey
BLFCMITWMARUSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.93
TPSA
54.37
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.5
Consensus LogP
1.77
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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
Leadlikeness
No
Synthetic Accessibility
1.5
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