CAS RN: 1242458-49-6
6-AMino-4-pyridazinecarboxylic Acid
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1242458-49-6
- Purity/Analytical Methods: >99.0%
1242458-49-6 / 6-aminopyridazine-4-carboxylic acid
Basic Information
CAS
1242458-49-6
Multi CAS
No
Molecular Formula
C5H5N3O2
Molecular Weight
139.110000
Exact Mass
139.038176
SMILES
C1=C(C=NN=C1N)C(=O)O
InChI
InChI=1S/C5H5N3O2/c6-4-1-3(5(9)10)2-7-8-4/h1-2H,(H2,6,8)(H,9,10)
InChIKey
SNLGFUZBTYAQLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
33.4
TPSA
89.1
LogP / Solubility
WLOGP
-0.24
MLOGP
-0.22
XLogP3
-1
Consensus LogP
-0.49
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-3.74
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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