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CAS 59701-96-1 Piperazinone, 4-(methylsulfonyl)- (9CI) molecular structure lightbox
CAS RN: 59701-96-1

Piperazinone, 4-(methylsulfonyl)- (9CI)

  • Product code: SSC-168239
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 59701-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

59701-96-1 / 4-methylsulfonylpiperazin-2-one

Standard CAS: 59701-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59701-96-1
Multi CAS
No
Molecular Formula
C5H10N2O3S
Molecular Weight
178.210000
Exact Mass
178.041213
InChI
InChI=1S/C5H10N2O3S/c1-11(9,10)7-3-2-6-5(8)4-7/h2-4H2,1H3,(H,6,8)
InChIKey
OOGMZUVDPWTYIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.43
TPSA
66.48

LogP / Solubility

WLOGP
-1.62
MLOGP
-1.43
XLogP3
-1.4
Consensus LogP
-1.48
Log S (ESOL)
0.14
Class (ESOL)
Highly soluble
Log S (Ali)
0.15
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.41
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

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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