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CAS 489437-72-1 1-N-BOC-4-N-BENZYL-2-BENZYL PIPERAZINE molecular structure lightbox
CAS RN: 489437-72-1

1-N-BOC-4-N-BENZYL-2-BENZYL PIPERAZINE

  • Product code: SSC-155472
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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 489437-72-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

489437-72-1 / tert-butyl 2,4-dibenzylpiperazine-1-carboxylate

Standard CAS: 489437-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
489437-72-1
Multi CAS
No
Molecular Formula
C23H30N2O2
Molecular Weight
366.500000
Exact Mass
366.230728
InChI
InChI=1S/C23H30N2O2/c1-23(2,3)27-22(26)25-15-14-24(17-20-12-8-5-9-13-20)18-21(25)16-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3
InChIKey
WEZYFYMYMKUAHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
108.59
TPSA
32.78

LogP / Solubility

WLOGP
4.35
MLOGP
3.85
XLogP3
4.4
Consensus LogP
4.2
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

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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