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CAS 1126621-87-1 Piperazine-3,3,5,5-d4-N-t-BOC molecular structure lightbox
CAS RN: 1126621-87-1

Piperazine-3,3,5,5-d4-N-t-BOC

  • Product code: SSC-012995
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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 1126621-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1126621-87-1 / tert-butyl 3,3,5,5-tetradeuteriopiperazine-1-carboxylate

1-Boc-piperazine | tert-butyl piperazine-1-carboxylate | N-Boc-piperazine

Standard CAS: 1126621-87-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1126621-87-1
Multi CAS
Yes
Molecular Formula
C9H18N2O2
Molecular Weight
190.280000
Exact Mass
190.161935
SMILES
[2H]C1(CN(CC(N1)([2H])[2H])C(=O)OC(C)(C)C)[2H]
InChI
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/i4D2,5D2
InChIKey
CWXPZXBSDSIRCS-CQOLUAMGSA-N
Synonyms
1-Boc-piperazine tert-butyl piperazine-1-carboxylate N-Boc-piperazine 1-(tert-Butoxycarbonyl)piperazine N-t-Butoxycarbonylpiperazine

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.68
TPSA
41.57

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
0.5
Consensus LogP
0.69
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-3.27

Drug-likeness / Medicinal Chemistry

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

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