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CAS 1245648-09-2 Ethyl2,4-dioxo-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate molecular structure lightbox
CAS RN: 1245648-09-2

Ethyl2,4-dioxo-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

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  • Product code: starshine_CAS1245648-09-2
  • Purity/Analytical Methods: >99.0%
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1245648-09-2 / ethyl 2,4-dioxo-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

Standard CAS: 1245648-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245648-09-2
Multi CAS
No
Molecular Formula
C9H9N3O4
Molecular Weight
223.190000
Exact Mass
223.059306
SMILES
CCOC(=O)C1=CN2C(=C1)C(=O)NC(=O)N2
InChI
InChI=1S/C9H9N3O4/c1-2-16-8(14)5-3-6-7(13)10-9(15)11-12(6)4-5/h3-4H,2H2,1H3,(H2,10,11,13,15)
InChIKey
BDHDGKDBPAJZEG-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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