CAS RN: 489471-57-0
3-(IMIDAZOLE-1-SULFONYL)-1-METHYL-3H-IMIDAZOL-1-IUM TRIFLATE
- Product code: SSC-155483
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
489471-57-0 / 1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
Basic Information
CAS
489471-57-0
Multi CAS
Yes
Molecular Formula
C8F3H9N4O5S2
Molecular Weight
362.300000
Exact Mass
361.996646
InChI
InChI=1S/C7H9N4O2S.CHF3O3S/c1-9-4-5-11(7-9)14(12,13)10-3-2-8-6-10;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1
InChIKey
WNPFDMGMNSMOMD-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
63.3
TPSA
117.97
LogP / Solubility
WLOGP
-0.8
MLOGP
-0.68
XLogP3
-0.8
Consensus LogP
-0.76
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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