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CAS 159555-66-5 6-Oxa-3-azabicyclo[3.1.0]hexane, 3-[(4-Methylphenyl)sulfonyl]- molecular structure lightbox
CAS RN: 159555-66-5

6-Oxa-3-azabicyclo[3.1.0]hexane, 3-[(4-Methylphenyl)sulfonyl]-

  • Product code: SSC-067509
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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 159555-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

159555-66-5 / 3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane

Standard CAS: 159555-66-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159555-66-5
Multi CAS
No
Molecular Formula
C11H13NO3S
Molecular Weight
239.290000
Exact Mass
239.061614
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3C(C2)O3
InChI
InChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)16(13,14)12-6-10-11(7-12)15-10/h2-5,10-11H,6-7H2,1H3
InChIKey
SCYGCDFRJNHFNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.6
TPSA
49.91

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
1
Consensus LogP
0.82
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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