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CAS 916056-75-2 ethyl 6-aminopyridazine-4-carboxylate molecular structure lightbox
CAS RN: 916056-75-2

ethyl 6-aminopyridazine-4-carboxylate

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Batchno.20250303 100mg / 250mg Out of stock 8-10 business days Inquiry
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916056-75-2 / ethyl 6-aminopyridazine-4-carboxylate

Ethyl 6-aminopyridazine-4-carboxylate | SCHEMBL12228823 | DTXSID10730528

Standard CAS: 916056-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
916056-75-2
Multi CAS
No
Molecular Formula
C7H9N3O2
Molecular Weight
167.170000
Exact Mass
167.069477
SMILES
CCOC(=O)C1=CC(=NN=C1)N
InChI
InChI=1S/C7H9N3O2/c1-2-12-7(11)5-3-6(8)10-9-4-5/h3-4H,2H2,1H3,(H2,8,10)
InChIKey
RKEGABZBCXABCV-UHFFFAOYSA-N
Synonyms
Ethyl 6-aminopyridazine-4-carboxylate SCHEMBL12228823 DTXSID10730528 Ethyl6-aminopyridazine-4-carboxylate DB-142490

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
42.4
TPSA
78.1

LogP / Solubility

WLOGP
0.24
MLOGP
0.2
XLogP3
-0.3
Consensus LogP
0.05
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
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)
-3.57

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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