![CAS 54449-89-7 Pyrrolo[1,2-a]-1,3,5-triazine-7-carboxylic acid, 1,2,3,4-tetrahydro-2, 4-dioxo-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54449-89-7.gif)
CAS RN: 54449-89-7
Pyrrolo[1,2-a]-1,3,5-triazine-7-carboxylic acid, 1,2,3,4-tetrahydro-2, 4-dioxo-, ethyl ester
- Product code: SSC-162136
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
54449-89-7 / ethyl 2,4-dioxo-1H-pyrrolo[1,2-a][1,3,5]triazine-7-carboxylate
Basic Information
CAS
54449-89-7
Multi CAS
No
Molecular Formula
C9H9N3O4
Molecular Weight
223.190000
Exact Mass
223.059306
InChI
InChI=1S/C9H9N3O4/c1-2-16-7(13)5-3-6-10-8(14)11-9(15)12(6)4-5/h3-4H,2H2,1H3,(H2,10,11,14,15)
InChIKey
CJYAUHVRYDQIHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
54.59
TPSA
96.43
LogP / Solubility
WLOGP
-0.51
MLOGP
-0.44
XLogP3
0.2
Consensus LogP
-0.25
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
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)
-4.44
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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1,2,3,4-Tetrahydro-2,4-dioxopyrrolo[1,2-a]-1,3,5-triazine-7-carboxylic acid
- CAS RN: 54449-90-0
- Product Code: starshine_CAS54449-90-0
- Purity/Analytical method: >99.0%
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CYCLOBUTANE-1,1-DICARBOXYLIC ACID ETHYL ESTER
- CAS RN: 54450-84-9
- Product Code: SSC-162148
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![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)
