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CAS 52461-83-3 1-benzyl-3-MethyliMidazoliuM tosylate molecular structure lightbox
CAS RN: 52461-83-3

1-benzyl-3-MethyliMidazoliuM tosylate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 100g Out of stock Inquiry
Batchno.20250603 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250705 25g In stock Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20251105 5g In stock Shanghai, Shenzhen, Chengdu Inquiry
  • Product code: SSC-159565
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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: 25g
  • 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 52461-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

52461-83-3 / 1-benzyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate

Standard CAS: 52461-83-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52461-83-3
Multi CAS
Yes
Molecular Formula
C18H20N2O3S
Molecular Weight
344.400000
Exact Mass
344.119464
InChI
InChI=1S/C11H13N2.C7H8O3S/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,10H,9H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
UDTMKPOKOKZLFT-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
90.29
TPSA
66.01

LogP / Solubility

WLOGP
2.26
MLOGP
2.01
XLogP3
2.26
Consensus LogP
2.18
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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