CAS RN: 164453-64-9
2,5-Piperazinedione,3,6-diethyl-,(3S-cis)-(9CI)
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.20260529 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS164453-64-9
- Purity/Analytical Methods: >99.0%
164453-64-9 / (3S,6S)-3,6-diethylpiperazine-2,5-dione
Basic Information
CAS
164453-64-9
Multi CAS
No
Molecular Formula
C8H14N2O2
Molecular Weight
170.210000
Exact Mass
170.105528
SMILES
CC[C@H]1C(=O)N[C@H](C(=O)N1)CC
InChI
InChI=1S/C8H14N2O2/c1-3-5-7(11)10-6(4-2)8(12)9-5/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1
InChIKey
GWYVTXHULIXIAY-WDSKDSINSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.44
TPSA
58.2
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.19
XLogP3
0.5
Consensus LogP
0.03
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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