![CAS 54449-90-0 1,2,3,4-Tetrahydro-2,4-dioxopyrrolo[1,2-a]-1,3,5-triazine-7-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54449-90-0.gif)
CAS RN: 54449-90-0
1,2,3,4-Tetrahydro-2,4-dioxopyrrolo[1,2-a]-1,3,5-triazine-7-carboxylic 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.20250409 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54449-90-0
- Purity/Analytical Methods: >99.0%
54449-90-0 / 2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazine-7-carboxylic acid
Basic Information
CAS
54449-90-0
Multi CAS
Yes
Molecular Formula
C7H5N3O4
Molecular Weight
195.130000
Exact Mass
195.028006
InChI
InChI=1S/C7H5N3O4/c11-5(12)3-1-4-8-6(13)9-7(14)10(4)2-3/h1-2H,(H,11,12)(H2,8,9,13,14)
InChIKey
XDQLDDQLEWYJLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
45.6
TPSA
107.43
LogP / Solubility
WLOGP
-0.99
MLOGP
-0.87
XLogP3
-0.5
Consensus LogP
-0.79
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.23
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: SSC-162148
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