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CAS 129798-91-0 2-Piperazinecarboxylic acid, ethyl ester, dihydrochloride molecular structure lightbox
CAS RN: 129798-91-0

2-Piperazinecarboxylic acid, ethyl ester, dihydrochloride

  • Product code: SSC-036632
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 129798-91-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

129798-91-0 / ethyl piperazine-2-carboxylate;dihydrochloride

Standard CAS: 129798-91-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129798-91-0
Multi CAS
No
Molecular Formula
C7H16Cl2N2O2
Molecular Weight
231.120000
Exact Mass
230.058883
SMILES
CCOC(=O)C1CNCCN1.Cl.Cl
InChI
InChI=1S/C7H14N2O2.2ClH/c1-2-11-7(10)6-5-8-3-4-9-6;;/h6,8-9H,2-5H2,1H3;2*1H
InChIKey
XUILSFCCCIHPIE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.79
TPSA
50.36

LogP / Solubility

WLOGP
-0.05
MLOGP
-0.04
XLogP3
-0.05
Consensus LogP
-0.05
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
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)
-4.16

Drug-likeness / Medicinal Chemistry

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

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