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CAS 191739-36-3 1,2,4-Piperazinetricarboxylic acid, 1,4-bis(phenylmethyl) ester molecular structure lightbox
CAS RN: 191739-36-3

1,2,4-Piperazinetricarboxylic acid, 1,4-bis(phenylmethyl) ester

  • Product code: SSC-089802
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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: 1g
  • Available purity: ＞95%
  • 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 191739-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

191739-36-3 / 1,4-bis(phenylmethoxycarbonyl)piperazine-2-carboxylic acid

Standard CAS: 191739-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191739-36-3
Multi CAS
No
Molecular Formula
C21H22N2O6
Molecular Weight
398.400000
Exact Mass
398.147786
SMILES
C1CN(C(CN1C(=O)OCC2=CC=CC=C2)C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O6/c24-19(25)18-13-22(20(26)28-14-16-7-3-1-4-8-16)11-12-23(18)21(27)29-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,24,25)
InChIKey
WXQFHIXVEGWTFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.96
TPSA
96.38

LogP / Solubility

WLOGP
2.73
MLOGP
2.43
XLogP3
2.4
Consensus LogP
2.52
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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