CAS RN: 13961-36-9
1-Allylpiperazine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTA3172
- Purity/Analytical Methods: >98.0%(GC)(T)
13961-36-9 / 1-prop-2-enylpiperazine
Basic Information
CAS
13961-36-9
Multi CAS
No
Molecular Formula
C7H14N2
Molecular Weight
126.200000
Exact Mass
126.115698
SMILES
C=CCN1CCNCC1
InChI
InChI=1S/C7H14N2/c1-2-5-9-6-3-8-4-7-9/h2,8H,1,3-7H2
InChIKey
ZWAQJGHGPPDZSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.51
TPSA
15.27
LogP / Solubility
WLOGP
0.08
MLOGP
0.06
XLogP3
0.3
Consensus LogP
0.15
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very 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)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501
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1-(Cyclopropylcarbonyl)piperazine Hydrochloride
- CAS RN: 1021298-67-8
- Product Code: SSC-003399
