CAS RN: 72547-44-5
4-(4-METHYL-PIPERAZIN-1-YL)-4-OXO-BUTYRIC ACID
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.20250619 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS72547-44-5
- Purity/Analytical Methods: >99.0%
72547-44-5 / 4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
Basic Information
CAS
72547-44-5
Multi CAS
Yes
Molecular Formula
C9H16N2O3
Molecular Weight
200.230000
Exact Mass
200.116092
InChI
InChI=1S/C9H16N2O3/c1-10-4-6-11(7-5-10)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKey
NZTQZEIZMMJXFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.95
TPSA
60.85
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.33
XLogP3
-3.3
Consensus LogP
-1.33
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.01
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)
-4.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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