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CAS 216532-43-3 (2R,5S)-1-benzyl-2,5-dimethylpiperazine molecular structure lightbox
CAS RN: 216532-43-3

(2R,5S)-1-benzyl-2,5-dimethylpiperazine

  • Product code: SSC-103737
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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 216532-43-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

216532-43-3 / (2R,5S)-1-benzyl-2,5-dimethylpiperazine

Standard CAS: 216532-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216532-43-3
Multi CAS
No
Molecular Formula
C13H20N2
Molecular Weight
204.310000
Exact Mass
204.162649
SMILES
C[C@@H]1CN[C@H](CN1CC2=CC=CC=C2)C
InChI
InChI=1S/C13H20N2/c1-11-9-15(12(2)8-14-11)10-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/t11-,12+/m0/s1
InChIKey
WJTCHBVEUFDSIK-NWDGAFQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.78
TPSA
15.27

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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