CAS RN: 148019-49-2
1-methyl-3-(3-sulfopropyl)-1H-imidazol-3-ium
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.20260606 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: starshine_CAS148019-49-2
- Purity/Analytical Methods: >99.0%
148019-49-2 / 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonate
Basic Information
CAS
148019-49-2
Multi CAS
No
Molecular Formula
C7H12N2O3S
Molecular Weight
204.250000
Exact Mass
204.056863
SMILES
C[N+]1=CN(C=C1)CCCS(=O)(=O)[O-]
InChI
InChI=1S/C7H12N2O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3
InChIKey
NATMUPYZFJLLJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
44.79
TPSA
66.01
LogP / Solubility
WLOGP
-0.75
MLOGP
-0.66
XLogP3
-0.8
Consensus LogP
-0.74
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5
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
1.5
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