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CAS 78551-60-7 4-BENZYL-3-OXOPIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 78551-60-7

4-BENZYL-3-OXOPIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-187927
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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: ≥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 78551-60-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

78551-60-7 / tert-butyl 4-benzyl-3-oxopiperazine-1-carboxylate

Standard CAS: 78551-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78551-60-7
Multi CAS
No
Molecular Formula
C16H22N2O3
Molecular Weight
290.360000
Exact Mass
290.163043
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-9-17(14(19)12-18)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKey
OTBBDCMPKZSOMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
79.67
TPSA
49.85

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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