CAS RN: 21427-85-0
6-oxo-1,6-dihydropyridazine-4-carboxylic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250712 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS21427-85-0
- Purity/Analytical Methods: >99.0%
21427-85-0 / ethyl 6-oxo-1H-pyridazine-4-carboxylate
Basic Information
CAS
21427-85-0
Multi CAS
No
Molecular Formula
C7H8N2O3
Molecular Weight
168.150000
Exact Mass
168.053492
SMILES
CCOC(=O)C1=CC(=O)NN=C1
InChI
InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-6(10)9-8-4-5/h3-4H,2H2,1H3,(H,9,10)
InChIKey
HKAWEPOKCFXXHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
40.81
TPSA
72.05
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.05
XLogP3
-0.3
Consensus LogP
-0.13
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78
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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