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CAS 110954-19-3 2-Piperazineaceticacid,5-methyl-3,6-dioxo-,(2S,5S)-(9CI) molecular structure lightbox
CAS RN: 110954-19-3

2-Piperazineaceticacid,5-methyl-3,6-dioxo-,(2S,5S)-(9CI)

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5 package records4 with current stock2 grade groups
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Batchno.20250612 5mg / 10mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS110954-19-3
  • Purity/Analytical Methods: >99.0%
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110954-19-3 / 2-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]acetic acid

2-(5-Methyl-3,6-dioxopiperazin-2-yl)acetic acid | 2-Piperazineaceticacid,5-methyl-3,6-dioxo-(9CI) | SCHEMBL417760

Standard CAS: 110954-19-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110954-19-3
Multi CAS
Yes
Molecular Formula
C7H10N2O4
Molecular Weight
186.170000
Exact Mass
186.064057
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC(=O)O
InChI
InChI=1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1
InChIKey
RVLCUCVJZVRNDC-IMJSIDKUSA-N
Synonyms
2-(5-Methyl-3,6-dioxopiperazin-2-yl)acetic acid 2-Piperazineaceticacid,5-methyl-3,6-dioxo-(9CI) SCHEMBL417760 2-(5-methyl-3,6-dioxo-piperazin-2-yl)acetic Acid orb1700710

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
41.79
TPSA
95.5

LogP / Solubility

WLOGP
-1.54
MLOGP
-1.35
XLogP3
-1.4
Consensus LogP
-1.43
Log S (ESOL)
0.11
Class (ESOL)
Highly soluble
Log S (Ali)
0.02
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.16
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)
-4.95

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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