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CAS 218780-53-1 1-N-(Methylsulfonyl)-4-piperidinone molecular structure lightbox
CAS RN: 218780-53-1

1-N-(Methylsulfonyl)-4-piperidinone

  • Product code: SSC-105377
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 5g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 218780-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

218780-53-1 / 1-methylsulfonylpiperidin-4-one

Standard CAS: 218780-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218780-53-1
Multi CAS
No
Molecular Formula
C6H11NO3S
Molecular Weight
177.220000
Exact Mass
177.045964
SMILES
CS(=O)(=O)N1CCC(=O)CC1
InChI
InChI=1S/C6H11NO3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H2,1H3
InChIKey
RTBFRGCFXZNCOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.66
TPSA
54.45

LogP / Solubility

WLOGP
-0.39
MLOGP
-0.35
XLogP3
-1
Consensus LogP
-0.58
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.61
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)
-4.08

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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