CAS RN: 935521-01-0
3-Amino-4-(isobutylamino)quinoline Hydrochloride
Product Availability
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4 package records3 with current stock1 grade group
- Product code: ICTA2721
- Purity/Analytical Methods: >98.0%(T)(HPLC)
935521-01-0 / 4-N-(2-methylpropyl)quinoline-3,4-diamine;hydrochloride
Basic Information
CAS
935521-01-0
Multi CAS
Yes
Molecular Formula
C13H18CLN3
Molecular Weight
251.750000
Exact Mass
251.118925
InChI
InChI=1S/C13H17N3.ClH/c1-9(2)7-16-13-10-5-3-4-6-12(10)15-8-11(13)14;/h3-6,8-9H,7,14H2,1-2H3,(H,15,16);1H
InChIKey
ZRRAINCPRZTHMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.73
TPSA
50.94
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
