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CAS 21416-67-1 4,4′-propylenebis(piperazine-2,6-dione) molecular structure lightbox
CAS RN: 21416-67-1

4,4′-propylenebis(piperazine-2,6-dione)

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251125 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250912 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250910 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS21416-67-1
  • Purity/Analytical Methods: >99.0%
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21416-67-1 / 4-[2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

Standard CAS: 21416-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21416-67-1
Multi CAS
No
Molecular Formula
C11H16N4O4
Molecular Weight
268.270000
Exact Mass
268.117155
SMILES
CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
InChI
InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)
InChIKey
BMKDZUISNHGIBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
63.77
TPSA
98.82

LogP / Solubility

WLOGP
-2.71
MLOGP
-2.38
XLogP3
-1.4
Consensus LogP
-2.16
Log S (ESOL)
0.4
Class (ESOL)
Highly soluble
Log S (Ali)
0.2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.48
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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