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CAS 361447-89-4 1-Methyl-1H-benzimidazol-3-ium Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 361447-89-4

1-Methyl-1H-benzimidazol-3-ium Trifluoromethanesulfonate

  • Product code: SSC-143288
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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: 5g
  • 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 361447-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

361447-89-4 / 1-methylbenzimidazole;trifluoromethanesulfonic acid

Standard CAS: 361447-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
361447-89-4
Multi CAS
Yes
Molecular Formula
C9F3H9N2O3S
Molecular Weight
282.240000
Exact Mass
282.028598
InChI
InChI=1S/C8H8N2.CHF3O3S/c1-10-6-9-7-4-2-3-5-8(7)10;2-1(3,4)8(5,6)7/h2-6H,1H3;(H,5,6,7)
InChIKey
SLCPRHIKNIDSJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.32
TPSA
72.19

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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