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CAS 1235234-58-8 BMI-FSI 1-Butyl-3-methylimidazolium Bis(fluorosulfonyl) imide 1H-Imidazolium, 3-butyl-1-methyl-, salt with imidodisulfuryl fluoride (1:1) molecular structure lightbox
CAS RN: 1235234-58-8

BMI-FSI 1-Butyl-3-methylimidazolium Bis(fluorosulfonyl) imide 1H-Imidazolium, 3-butyl-1-methyl-, salt with imidodisulfuryl fluoride (1:1)

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Batchno.20260305 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1235234-58-8
  • Purity/Analytical Methods: >99.0%
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1235234-58-8 / bis(fluorosulfonyl)azanide;1-butyl-3-methylimidazol-3-ium

Standard CAS: 1235234-58-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1235234-58-8
Multi CAS
No
Molecular Formula
C8H15F2N3O4S2
Molecular Weight
319.400000
Exact Mass
319.047205
SMILES
CCCCN1C=C[N+](=C1)C.[N-](S(=O)(=O)F)S(=O)(=O)F
InChI
InChI=1S/C8H15N2.F2NO4S2/c1-3-4-5-10-7-6-9(2)8-10;1-8(4,5)3-9(2,6)7/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKey
UAHSIDZLYHAYDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
63.93
TPSA
91.19

LogP / Solubility

WLOGP
0.9
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03

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

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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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