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CAS 1352947-66-0 1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazolium p-Toluenesulfonate molecular structure lightbox
CAS RN: 1352947-66-0

1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazolium p-Toluenesulfonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 250mg Out of stock 8-10 business days Inquiry
  • Product code: ICTM2274
  • Purity/Analytical Methods: >97.0%(HPLC)(N)
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1352947-66-0 / 4-methylbenzenesulfonate;1-methyl-3-(6-methylsulfinylhexyl)imidazol-1-ium

Standard CAS: 1352947-66-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1352947-66-0
Multi CAS
No
Molecular Formula
C18H28N2O4S2
Molecular Weight
400.600000
Exact Mass
400.149050
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C=C1)CCCCCCS(=O)C
InChI
InChI=1S/C11H21N2OS.C7H8O3S/c1-12-8-9-13(11-12)7-5-3-4-6-10-15(2)14;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11H,3-7,10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
YITFXJWLFMQQRC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
102.15
TPSA
83.08

LogP / Solubility

WLOGP
2.15
MLOGP
1.92
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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