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CAS 2322073-91-4 1-benzyl-4-(oxetan-3-yl)piperazine molecular structure lightbox
CAS RN: 2322073-91-4

1-benzyl-4-(oxetan-3-yl)piperazine

  • Product code: SSC-112796
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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 2322073-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2322073-91-4 / 1-benzyl-4-(oxetan-3-yl)piperazine

Standard CAS: 2322073-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2322073-91-4
Multi CAS
No
Molecular Formula
C14H20N2O
Molecular Weight
232.320000
Exact Mass
232.157563
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3COC3
InChI
InChI=1S/C14H20N2O/c1-2-4-13(5-3-1)10-15-6-8-16(9-7-15)14-11-17-12-14/h1-5,14H,6-12H2
InChIKey
VTPMUMJUXIYHJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
67.9
TPSA
15.71

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
1.3
Consensus LogP
1.19
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-3.28

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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