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CAS 1780637-40-2 tert-butyl 4-((azetidin-3-yl)methyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1780637-40-2

tert-butyl 4-((azetidin-3-yl)methyl)piperazine-1-carboxylate

  • Product code: SSC-078131
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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: >97%
  • 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 1780637-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

1780637-40-2 / tert-butyl 4-(azetidin-3-ylmethyl)piperazine-1-carboxylate

Standard CAS: 1780637-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1780637-40-2
Multi CAS
No
Molecular Formula
C13H25N3O2
Molecular Weight
255.360000
Exact Mass
255.194677
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2CNC2
InChI
InChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-6-4-15(5-7-16)10-11-8-14-9-11/h11,14H,4-10H2,1-3H3
InChIKey
WTCYIEFEBCJCIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.61
TPSA
44.81

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
0.5
Consensus LogP
0.64
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.74

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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