CAS RN: 2369053-68-7
2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol hydrochloride
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS2369053-68-7
- Purity/Analytical Methods: >99.0%
2369053-68-7 / 2-(6-amino-5-piperazin-1-ylpyridazin-3-yl)phenol;dihydrochloride
Basic Information
CAS
2369053-68-7
Multi CAS
No
Molecular Formula
C14H19Cl2N5O
Molecular Weight
344.200000
Exact Mass
343.096666
SMILES
C1CN(CCN1)C2=CC(=NN=C2N)C3=CC=CC=C3O.Cl.Cl
InChI
InChI=1S/C14H17N5O.2ClH/c15-14-12(19-7-5-16-6-8-19)9-11(17-18-14)10-3-1-2-4-13(10)20;;/h1-4,9,16,20H,5-8H2,(H2,15,18);2*1H
InChIKey
INBBYNMFULAIMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
93.12
TPSA
87.3
LogP / Solubility
WLOGP
1.68
MLOGP
1.5
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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