CAS RN: 111282-24-7
N-METHYL-N-(3-SULFOPROPYL)MORPHOLINIUM, INNER SALT
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250227 | 100mg / 250mg / 500mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS111282-24-7
- Purity/Analytical Methods: >99.0%
111282-24-7 / 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate
N-Methyl-N-(3-sulfopropyl)morpholinium, Inner Salt | 3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate | 3-(4-Methylmorpholino-4-ium)propane-1-sulfonate
Basic Information
CAS
111282-24-7
Multi CAS
Yes
Molecular Formula
C8H17NO4S
Molecular Weight
223.290000
Exact Mass
223.087829
SMILES
C[N+]1(CCOCC1)CCCS(=O)(=O)[O-]
InChI
InChI=1S/C8H17NO4S/c1-9(4-6-13-7-5-9)3-2-8-14(10,11)12/h2-8H2,1H3
InChIKey
OUBXNWVHYCHHDP-UHFFFAOYSA-N
Synonyms
N-Methyl-N-(3-sulfopropyl)morpholinium, Inner Salt
3-(4-methylmorpholin-4-ium-4-yl)propane-1-sulfonate
3-(4-Methylmorpholino-4-ium)propane-1-sulfonate
N-Methylmorpholine propylsulfonate inner salt
NMM-PS
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
50.79
TPSA
66.43
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.53
XLogP3
-0.9
Consensus LogP
-0.68
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-4.51
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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