CAS RN: 4489-53-6
1-Piperazineethanamine,4-(1-methylethyl)-(9CI)
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS4489-53-6
- Purity/Analytical Methods: >99.0%
4489-53-6 / 2-(4-propan-2-ylpiperazin-1-yl)ethanamine
Basic Information
CAS
4489-53-6
Multi CAS
No
Molecular Formula
C9H21N3
Molecular Weight
171.280000
Exact Mass
171.173548
InChI
InChI=1S/C9H21N3/c1-9(2)12-7-5-11(4-3-10)6-8-12/h9H,3-8,10H2,1-2H3
InChIKey
AIGDWIXUUOVPGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.2
TPSA
32.5
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.03
XLogP3
-0.1
Consensus LogP
-0.05
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.11
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)
-3.79
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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