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CAS 76543-27-6 3-Azetidinone, 1-[(4-methylphenyl)sulfonyl]- molecular structure lightbox
CAS RN: 76543-27-6

3-Azetidinone, 1-[(4-methylphenyl)sulfonyl]-

  • Product code: SSC-185957
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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: ＞97%
  • 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 76543-27-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

76543-27-6 / 1-(4-methylphenyl)sulfonylazetidin-3-one

Standard CAS: 76543-27-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76543-27-6
Multi CAS
Yes
Molecular Formula
C10H11NO3S
Molecular Weight
225.270000
Exact Mass
225.045964
InChI
InChI=1S/C10H11NO3S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(12)7-11/h2-5H,6-7H2,1H3
InChIKey
YRVBXEVVGIQJOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.94
TPSA
54.45

LogP / Solubility

WLOGP
0.57
MLOGP
0.5
XLogP3
1.1
Consensus LogP
0.72
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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