CAS RN: 1034558-51-4
1-Methyl-3-(3-sulfopropyl)-1H-imidazol-3-ium chloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260616 | 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1034558-51-4
- Purity/Analytical Methods: >99.0%
1034558-51-4 / 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid chloride
1-Methyl-3-(3-sulfopropyl)-1H-imidazol-3-ium chloride | 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;chloride | SCHEMBL16246027
Basic Information
CAS
1034558-51-4
Multi CAS
Yes
Molecular Formula
C7H13ClN2O3S
Molecular Weight
240.710000
Exact Mass
240.033541
SMILES
C[N+]1=CN(C=C1)CCCS(=O)(=O)O.[Cl-]
InChI
InChI=1S/C7H12N2O3S.ClH/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;/h4-5,7H,2-3,6H2,1H3;1H
InChIKey
OJLFSTFJPMNJIL-UHFFFAOYSA-N
Synonyms
1-Methyl-3-(3-sulfopropyl)-1H-imidazol-3-ium chloride
3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;chloride
SCHEMBL16246027
SCHEMBL18260148
MFCD34596808
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.64
TPSA
63.18
LogP / Solubility
WLOGP
-3.41
MLOGP
-2.99
XLogP3
-3.41
Consensus LogP
-3.27
Log S (ESOL)
0.81
Class (ESOL)
Highly soluble
Log S (Ali)
0.92
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.12
Class (SILICOS-IT)
Highly 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)
-6.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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