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CAS 147135-94-2 1-Piperazinepropanoic acid, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 147135-94-2

1-Piperazinepropanoic acid, 1,1-dimethylethyl ester

  • Product code: SSC-057956
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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 147135-94-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

147135-94-2 / tert-butyl 3-piperazin-1-ylpropanoate

Standard CAS: 147135-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147135-94-2
Multi CAS
No
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
CC(C)(C)OC(=O)CCN1CCNCC1
InChI
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)4-7-13-8-5-12-6-9-13/h12H,4-9H2,1-3H3
InChIKey
BWTRHKJAKYHTLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.77
TPSA
41.57

LogP / Solubility

WLOGP
0.62
MLOGP
0.55
XLogP3
0.4
Consensus LogP
0.52
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-3.58

Drug-likeness / Medicinal Chemistry

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

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