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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1254730-41-0 / 3-methylsulfonyl-1H-pyridin-2-one
Basic Information
CAS
1254730-41-0
Multi CAS
No
Molecular Formula
C6H7NO3S
Molecular Weight
173.190000
Exact Mass
173.014664
SMILES
CS(=O)(=O)C1=CC=CNC1=O
InChI
InChI=1S/C6H7NO3S/c1-11(9,10)5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKey
IXDLBVQJQLSNCF-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
-0.3
Consensus LogP
-0.24
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
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