CAS RN: 657414-80-7
1-Sulfobutyl-3-MethyliMidazoliuM trifluoroMethansulfonate
- Product code: SSC-175383
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
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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
657414-80-7 / 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
Basic Information
CAS
657414-80-7
Multi CAS
No
Molecular Formula
C9F3H15N2O6S2
Molecular Weight
368.400000
Exact Mass
368.032363
InChI
InChI=1S/C8H14N2O3S.CHF3O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h5-6,8H,2-4,7H2,1H3;(H,5,6,7)
InChIKey
IIKVGQCZBHDHGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
67.01
TPSA
120.38
LogP / Solubility
WLOGP
0.03
MLOGP
0.05
XLogP3
0.03
Consensus LogP
0.04
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-4.94
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
2.5
Customers Also Viewed
-
![CAS 657424-68-5 Ethyl 5-(3-chlorophenyl)-[1,2,4]oxadiazole-3-carboxylate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Ethyl 5-(3-chlorophenyl)-[1,2,4]oxadiazole-3-carboxylate
- CAS RN: 657424-68-5
- Product Code: SSC-175385
-
5-(3-CHLOROPHENYL)-ISOXAZOLE-3 CARBOXYLIC ACID ETHYL ESTER
- CAS RN: 657424-77-6
- Product Code: SSC-175386
-
-
-
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 4,6-dihydro-, 1,1-dimethylethyl ester
- CAS RN: 657428-42-7
- Product Code: SSC-175392
-
3-iodo-2,6-dihydro-4h-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester
- CAS RN: 657428-43-8
- Product Code: SSC-175393
![CAS 657424-68-5 Ethyl 5-(3-chlorophenyl)-[1,2,4]oxadiazole-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/657424-68-5.gif)
![CAS 657428-42-7 Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 4,6-dihydro-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/657428-42-7.gif)
![CAS 657428-43-8 3-iodo-2,6-dihydro-4h-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/657428-43-8.gif)