CAS RN: 1235440-97-7
1-(piperazin-1-yl)prop-2-en-1-one hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260109 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1235440-97-7
- Purity/Analytical Methods: >99.0%
1235440-97-7 / 1-piperazin-1-ylprop-2-en-1-one;hydrochloride
Basic Information
CAS
1235440-97-7
Multi CAS
No
Molecular Formula
C7H13ClN2O
Molecular Weight
176.640000
Exact Mass
176.071641
SMILES
C=CC(=O)N1CCNCC1.Cl
InChI
InChI=1S/C7H12N2O.ClH/c1-2-7(10)9-5-3-8-4-6-9;/h2,8H,1,3-6H2;1H
InChIKey
ITTLUVJGCVKFDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.89
TPSA
32.34
LogP / Solubility
WLOGP
0.03
MLOGP
0.02
XLogP3
0.03
Consensus LogP
0.03
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
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)
-3.78
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
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