CAS RN: 52417-22-8
9-Aminoacridine Hydrochloride Monohydrate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTA0619
- Purity/Analytical Methods: >98.0%(T)
52417-22-8 / acridin-9-amine;hydrate;hydrochloride
Basic Information
CAS
52417-22-8
Multi CAS
Yes
Molecular Formula
C13H13CLN2O
Molecular Weight
248.710000
Exact Mass
248.071641
InChI
InChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2
InChIKey
OREJEGKBQBIJSJ-UHFFFAOYSA-N
Physical Properties
Physical Description
9-aminoacridine hydrochloride monohydrate is a bright yellow to yellow-green powder. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.52
TPSA
70.41
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2.57
Consensus LogP
2.47
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
