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CAS 159873-21-9 tert-Butyl 4-(cyanoacetyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 159873-21-9

tert-Butyl 4-(cyanoacetyl)piperazine-1-carboxylate

  • Product code: SSC-067858
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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: ≥98%
  • 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 159873-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

159873-21-9 / tert-butyl 4-(2-cyanoacetyl)piperazine-1-carboxylate

Standard CAS: 159873-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159873-21-9
Multi CAS
No
Molecular Formula
C12H19N3O3
Molecular Weight
253.300000
Exact Mass
253.142641
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CC#N
InChI
InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-8-6-14(7-9-15)10(16)4-5-13/h4,6-9H2,1-3H3
InChIKey
KRLYUZSRQQHVMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
64.62
TPSA
73.64

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
0.3
Consensus LogP
0.72
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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