CAS RN: 18085-51-3
5-Methanesulfonyl-1H-pyridin-2-one
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.20260416 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS18085-51-3
- Purity/Analytical Methods: >99.0%
18085-51-3 / 5-methylsulfonyl-1H-pyridin-2-one
Basic Information
CAS
18085-51-3
Multi CAS
No
Molecular Formula
C6H7NO3S
Molecular Weight
173.190000
Exact Mass
173.014664
SMILES
CS(=O)(=O)C1=CNC(=O)C=C1
InChI
InChI=1S/C6H7NO3S/c1-11(9,10)5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
InChIKey
XFQLRNGQOCXUNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.17
TPSA
67
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.2
XLogP3
-0.8
Consensus LogP
-0.41
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-3.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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