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CAS 118546-61-5 1-Benzyl-4-methanesulfonyl-piperazine molecular structure lightbox
CAS RN: 118546-61-5

1-Benzyl-4-methanesulfonyl-piperazine

  • Product code: SSC-018403
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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 118546-61-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

118546-61-5 / 1-benzyl-4-methylsulfonylpiperazine

1-Benzyl-4-methanesulfonyl-piperazine | DTXSID70354704 | RefChem:228075

Standard CAS: 118546-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118546-61-5
Multi CAS
No
Molecular Formula
C12H18N2O2S
Molecular Weight
254.350000
Exact Mass
254.108899
SMILES
CS(=O)(=O)N1CCN(CC1)CC2=CC=CC=C2
InChI
InChI=1S/C12H18N2O2S/c1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKey
CKKQEWFEZNDPLJ-UHFFFAOYSA-N
Synonyms
1-Benzyl-4-methanesulfonyl-piperazine DTXSID70354704 RefChem:228075 DTXCID00305764 1-benzyl-4-(methylsulfonyl)piperazine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.14
TPSA
40.62

LogP / Solubility

WLOGP
0.76
MLOGP
0.68
XLogP3
0.8
Consensus LogP
0.75
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.73

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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